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Showing 33 results for Crystal Structure

, , ,
Volume 7, Issue 1 (4-1999)
Abstract

The Crystal Structure of I benzyll Silane (CH3h Si CH (C(> H ~ )CH2 COC(>Hs has been
determined by direct method (Sir). The dimensions of used
cry:,tal were 0.7 x 0.3 x 0.2 mm. TIle molecular structure has
been determined by MolEN program. This compound
crystalizc.s in monoclinic space group P2t /n (14) with four
molecules per unit cell. Lattice parameters of this
compound an.:: :
a = 6.0938 A. h = 22.8465 A. c = 12.0533 A. p= 92.0605'
Afll.::r lasl least· square cycle, lht.! final R anJ R.,... values are
0.087 and 0.093 , re.spectively.


, ,
Volume 8, Issue 2 (10-2000)
Abstract

In this research, poly halogene-chalcogene
SeCI2lCI was synthesised and the crystal structure was
determint:d by !l singk ;ryslal X-ray diffraction method.
This compound formed at temperature ranges from
70-1S00C as ruby-red color and crystallizes in monoclinic
crystal sys tem, space group P2t/c with 4 molecules per unit
cell. Lattice parameters of the compound are:
a = 6.088 A b = 6.555 A c = 16.032 A
a=y=90° f3 = 98.02° v = 633.5 A'
In addition, n .T.A analysis of SeCI2ICI crystals at
tempe rature ranges from _70°C to 194°C and IR studies in
the lower range of 700cm'} and Raman studies in the lower
range of SOOcm·1 were also carried out.


, , ,
Volume 13, Issue 1 (4-2005)
Abstract

In this research N(2-chloro-phenyl)4-nitro-thiobenzamide as a ligand was synthesized. One mmol of mercury oxide was added to the solution of 1 mmol ligand in 45 ml chloroform and after 90 min the mixture through celite or BaS to remove unreacted mercury(II) compounds. The yellow crystals, which formed by slow evaporization, was separated and recrystallized from chloroform as fine yellow crystals with 87% yield and dried in vacuo. The crystal structure of above complex was determined by single crystal X-ray diffraction method. The complex crystals in a monoclinic unit cell with a = 8.2822(9) Å, b = 12.2907(9) Å,  c = 13.1243(13) Å, α = 90°, β = 98.729(5)°, γ = 90° and Z = 2 and space group P21/c. The S-Hg-S is linear with angle of 180º.


, , , ,
Volume 13, Issue 1 (4-2005)
Abstract

The reaction of gallium (III) nitrate octahydrate with the proton transfer compound (pydaH2)2+ (pydc)2– ( where  pyda  is 2,6-pyridinediamine and pydcH2 is 2,6-pyridinedicarboxylic acid) leads to the formation of (C5H8N3) [Ga(C7H3NO4)2] · 4H2O · CH3OH. The crystal system of the anionic complex is triclinic with space group Pī and two molecules per unit cell. The unit cell parameters are a=10.238(2) Å, b=10.428(2) Å, c=13.838(2) Å, α=70.375(3)°, β=77.938(3)°, γ=64.120(3)°. The structure has been refined to a final value for the crystallographic R factor of 0.0579 based on 4703 reflections with I > 2σ(I).


, , , ,
Volume 13, Issue 2 (10-2005)
Abstract

The Dinuclear Cu (II) complex [{CuCl}2(μ – tppz)](PF6)2, where tppz represents tetra-2-pyridinylpyrazine, has been prepared and characterized by elemental analysis, 1H-NMR, IR and UV-vis spectroscopies. A crystal structure of the complex showed the Cu (II) are surrounded by three N atoms of tppz bridging ligand and one Cl atom. Crystal structure data are as follows: crystal system monoclinic, space group C2/m, a= 13.314(3), b= 12.901(2), c= 8.9039(17) Å, β= 99.260º, V=1509.4(5) Å3 and Z=2. The structure was refined to a final R factor of 0.0416. The crystal structure revealed that the Cu(II) are respectively above and below the plane of the pyrazine moiety of the bridging tppz ligand with the pyridine moieties moving out of the pyrazine plane in order to coordinate to Cu(II). Each chloride ligand bonds equatorially to Cu(II) in a [{CuCl}2(m-tppz)]2+ ion and axially to a neighboring [{CuCl}2(m-tppz)]2+ ion so as to form a one-dimensional chain in the solid state.


, , ,
Volume 15, Issue 1 (4-2007)
Abstract

CdS thin films were deposited by thermal evaporation in a vacuum of ~ 10-5 torr at room temperature. Samples were subjected to annealing in the range of temperatures 100-300 oC for 1 hour in air.The crystal structure of CdS films was characterized by XRD technique. Only hexagonal phase with the preferred (002) plane was found in CdS films


, , , , ,
Volume 16, Issue 4 (1-2009)
Abstract

The reaction of cadmium(II) nitrate hexahydrate with the proton-transfer compound (pipzH2)(ox) (where pipz=piperazine and oxH2=oxalic acid), in aqueous solution leads to the formation of the title polymeric compound (C2H6CdO7)n. This compound crystallizes in the triclinic system, space group Pī with two formula in the unit cell. The unit cell parameters are: a = 5.998 (4) Å, b = 6.634 (5) Å, c = 8.482 (6) Å,
α = 74.679 (10)°, β = 74.348 (11)° and γ = 81.112(11)°. The final R value was 0.087 for 1309 measured reflections. The CdII ion is seven-coordinated by five O atoms of oxalate ions as tetradentate bridging ligands and two O atoms of coordinated water molecules with distorted pentagonal bipyramid geometry around the central atom. The asymmetric unit also contains one water molecule. The crystal structure is stabilized by O–H···O hydrogen bonds, linking the molecules into a three-dimensional framework, which results in the formation of a supramolecular structure.


, , ,
Volume 19, Issue 2 (7-2011)
Abstract

The reaction of copper (II) nitrate with pyridine-2,6-dicarboxylic acid, (pydcH2) and 2,2'-bipyridine (2,2'-bipy) led to the formation of the title compound, [Cu(C7H4NO4)(C10H8N2)(H2O)]NO3.H2O, or [Cu(pydcH)(2,2'-bipy)(H2O)]NO3.H2O. The crystal system of the complex is triclinic with space group PAWT IMAGE and two molecules per unit cell. The unit cell parameters are: a = 7.0438 (6) Å, b = 11.3215 (10) Å, c = 12.9148 (9) Å, α = 107.498 (4)°, β = 94.557 (5)° and  g = 104.325 (5)°. The final R value was 0.03 for 3601 observed reflections. The cationic complex features six-coordinate CuII with a distorted octahedral geometry with a significantly longer Cu1—O4 bond [2.5491(16) Å]. Considerable C═O···π stacking interactions between the C═O groups with distance of 3.498 (2) Å are observed. In addition, distinct intermolecular O—H···O and N—H···O hydrogen bonds lead to the formation of RAWT IMAGE(12) and CAWT IMAGE(12) graph sets motifs. In the crystal structure, a wide range of non-covalent interactions consisting of hydrogen bonding (O—H···O, O—H···N and C—H···O), π–π [centroid–centroid distances of 3.5193 (13) Å and 3.6876 (13) Å] and C═O···π stacking interactions connect the various components into a supramolecular structure.


, , ,
Volume 19, Issue 2 (7-2011)
Abstract

New Schiff-base compounds N-(3,4-dimethoxybenzylidene)-4-methoxyaniline (1) and N-(3,4-dimethoxybenzylidene)-4-ethoxyaniline (2) were synthesized and characterized by elemental analyses (CHN) and FT-IR spectroscopic techniques. Crystal structures of 1 and 2 were obtained by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic, space group P21 with two independent molecules (A and B), with unit cell parameters: a = 14.8198(4), b = 7.1656(2), c = 13.2982(4) Ǻ, β = 103.289(2)°, V = 1374.36(7) Ǻ3 and Z = 4 and compound 2 crystallizes in the monoclinic space group P21/n with unit cell parameters: a = 16.5638(6), b = 7.3546(2), c = 12.7449(4) Ǻ, β = 106.021(4)°, V = 1492.28(9) Ǻ3 and Z = 4.


, , ,
Volume 20, Issue 1 (3-2012)
Abstract

The title compound (C10H9N2)[Cr(C6H7NO6)2](C10H8N2)∙2H2O or (4,4´-bipyH)[Cr(ntaH)2](4,4´-bipy)∙2H2O (ntaH3 is nitrilotriacetic acid) was synthesized by reaction of Cr(NO3)3∙9H2O with 4,4´-bipyridine, and nitrilotriacetic acid with 4:2:1 molar ratio in aqueous solution. The crystal structure of this complex was identified using X-ray crystallography. The unit cell parameters are as follows:

a = 9.8501(3) Å, b = 13.157(2) Å, c = 26.842(4) Å, β = 104.807(7)°.

The final R value is 0.041 for 7747 independent reflections. The title compound crystallized in monoclinic system and belongs to P21/c space group.  The central CrIII atom is coordinated by two tridentaid (ntaH2) ligands and the resulted CrO4N2 set can be described as distorted octahedral geometry. The asymmetric unit contains two half of anionic complex, one 4, 4´-bipyridiniom ion, (4, 4´-bipyH)+, one neutral 4, 4´-bipyridine molecule and two non-coordinated water molecules. Intramolecular hydrogen bonds, π-π [centroid –centroid distances of 3.674 Ǻ], C-H…π, O-H…π and N-H…π stacking interactions [with distance of 3.714, 3.736 and 3.270 Å respectively], connect the various components into a supramolecular structures.


, , ,
Volume 21, Issue 1 (4-2013)
Abstract

Zinc (II) complex, [Zn(25-MBTSC)2I2] (1), where (25-MBTSC = (E)-2-(2,5-dimethoxybenzaldehyde) thiosemicarbazone, has been synthesized from the reaction of ZnI2 with 25-MBTSC in methanol as solvent at 25 ºC. It was characterized by elemental analysis (CHN) and is confirmed by single-crystal X-ray diffraction analysis. The complex 1 crystallizes in a triclinic system, with space group P-ī, having one symmetry-independent Zn2+ ion coordinated in a distorted tetrahedral geometry by two S atoms of the 25-MBTSC ligand and by two I atoms. The thiosemicarbazone ligand 25-MBTSC acts as a monodentate ligand and coordinates via one S atom in η1-S bonding mode to the zinc center.


, , ,
Volume 21, Issue 1 (4-2013)
Abstract

New Schiff-base compound (E)-4-methoxy-N-(4-hydroxybenzylidene) aniline has been synthesized from the reaction of 4-hydroxybenzaldehyde with 4-methoxyaniline in methanol at 50ºC, and has been characterized by using elemental analysis and FT-IR spectroscopy. The crystal structure of the title compound has been determined by single crystal X-ray diffraction study. The title compound crystallizes in the orthorhombic, space group Pbcn with unit cell parameters a = 22.3813(5), b = 10.7477(2), c = 9.3623(2) Å, V = 2252.08(8) Å3, Z = 8 and R = 0.03. The N1 = C7 imine bond length of 1.2839(14) Å is typical of a double bond. The molecule of the title compound is non planar and the dihedral angle between the two phenyl rings is 58.97 (32)º. There is a strong intermolecular hydrogen bond of the O∙∙∙H-C type forming one-dimensional chain.


, ,
Volume 21, Issue 3 (10-2013)
Abstract

The polymeric compound, {(C10H9N2)[Mn(C7H3NO4)2].­(C10H8N2).6H2O}n, was prepared by the reaction of manganese (II) nitrate with pyridine-2,3-dicarboxylic acid, (py-2,3-dcH2) and 4,4'-bipyridine (4,4'-bipy) in a 1:2:4 molar ratio. The crystal system of the complex is monoclinic with space group P21/n and four molecules per unit cell. The unit cell parameters are: a = 22.2099(15) Å, b = 6.6599(4) Å,
c = 23.5921(16) Å and β = 104.014(3)­°.  The final R value was 0.04 based on 8960 reflections. The central atom is attached to two (py-2,3-dc)2– ligands through their N and O atoms in a planar square arrangement and two O atoms from bridging carboxylate groups, forming polymeric chains. So, the anionic complex features six-coordinate Mn (III) with a distorted octahedral geometry. In the crystal structure, a wide range of non-covalent interactions consisting of hydrogen bonding (of the types O−H···O, O−H···N and C−H···O), ion pairing, and π–π (centroid-centroid distances of 3.607 and 3.721 Å), C−H···π (with H···π distance of 2.941 Å) and C=O···π (with O···π distances of 2.943, 3.702 and 3.743 Å)  stacking interactions stabilize the supramolecular structure.


, , ,
Volume 22, Issue 1 (4-2014)
Abstract

The mercury (II) complex, Hg (Meca2en)I2 (1), containing bidentate Schiff base ligand  Meca2en = N,N′-bis[(E)-2-benzylidenepropylidene]ethane-1,2-diamine, has been synthesized and characterized by elemental analyses (CHN) and 1H-NMR spectroscopy. The crystal structure of 1 was determined using single-crystal X-ray diffraction. Structural investigation shows that 1 crystallizes in a monoclinic system, with space group P21/n. The Schiff base ligand Meca2en acts as a bidentate ligand coordinating via two N atoms to mercury (II) ion.


, , ,
Volume 22, Issue 4 (1-2015)
Abstract

Single crystals of Schiff base compound 2-[(2-chloro-4-nitrophenyl) iminomethyl] phenol (1) were grown by the slow evaporation technique at room temperature. The crystal structure of the title compound was determined by single crystal X-ray diffraction. The title compound crystallizes in the monoclinic system, space group P21, with two symmetry independent molecules. Intramolecular O-H···N hydrogen bonds form S(6) motifs in each molecule. Intermolecular C-H···O interactions connect the molecules into a three dimensional network.


, ,
Volume 24, Issue 1 (4-2016)
Abstract

9-aminoacridinum acridine-9-carboxylate (1) as a proton transfer ion pair was obtained by the reaction of 9-aminoacridine, acridine-9-carboxylic acid and zinc nitrate (1:1:1 molar ratio) in solvents mixture H2O/MeOH under reflux condition. The crystal structure of this compound was determined by elemental analysis, IR spectroscopy and single crystal X-ray diffraction method. Crystallographic data for 1 was collected at 100 K.  The synthesized compound has been crystallized in monoclinic system with C2/c space group and a = 15.336 (9), b = 14.342(8), c = 19.481(1), β= 109.057(1) cell parameters. The final R value is 0.044 for 4425 independent reflections. There are various types of ionic and non-covalent interactions including N–H∙∙∙O hydrogen bonding, π-π stacking, and cationic-anionic interactions in the crystal structure of (1). This interactions play important role in the expansion of 3D network of (1).


, , , , ,
Volume 24, Issue 3 (10-2016)
Abstract

N'-(2-hydroxy-3-methoxybenzylidene)-4-methylbenzenesulfonohydrazide (1) was prepared by the reaction of p-Toluenesulfonyl hydrazide and 2-hydroxy-3-methoxy benzaldehyde (1:1 molar ratio) in ethanol under reflux condition. The crystal structure of the compound was determined by X-ray crystallography. Crystal data for 1 at -100 K: space group C/2c with: a = 15.807(1) Å, b = 10.457(1) Å, c = 20.779(1) Å, β = 109.68º (1). The final R value is 0.0574 for 3155 independent reflection. The N -H …O hydrogen bond converts the molecules into an infinite chain along [010].


, ,
Volume 24, Issue 3 (10-2016)
Abstract

A new tetraorganotin(IV) complex, {bis(µ3-oxo)-bis(µ-isopropoxo)-dichloro-octakis(4-methyl)-tetra-tin, has been synthesized by dimethyltin dichloride in the presence of potassium iso peroxide. This Complex with a general formula of {(CH3)8Sn4Cl2(C3H7O)2O2} is classified in the category of tetraorganodistannoxanes. Solid state crystal structure of this compound  was determined  by single crystal X-ray diffraction. The titled complex is centerosymmetric and exists as a tetranuclear molecule which involves three staircase rings with a Sn4O4 core. The asymmetric unit of the complex contains two atoms of tin (IV) and an infinite two-dimensional structure is formed by CH...Cl interactions between tetranuclear units. Two types of bridged oxygen are present in this compound. One of them has an alkoxide nature and the other one is a bridge between three tin centers. The results of studies on tin multi-core systems have shown that in addition to the bulk effect, the size and the nature of different attached organic groups, the nature of the participating ligands in coordination environment influence the physical and chemical properties of these compounds.


Mr Mohammadreza Rezapour, Mrs Robab Hajalioghli, , ,
Volume 25, Issue 1 (4-2017)
Abstract

The Miocene Qohrud granitoid intrusion consists of granite, granodiorite and tonalite and is located in the Urmia-Dokhtar magmatic belt. Intrusion of magmatic rocks into the various sedimentary rocks including shale, sandstone, limestone and marl, with Jurassic to Eocene age, has caused contact metamorphism of the surrounded rocks. Varity of hornfelses and skarns are formed in this regards. Hydrothermal activities, following magma intrusion, were affected more actively. Large automorph quartz crystals, having variety of structures, have formed within factures of different host rocks. Some of the detected structures for the Qohrud authomorph quartz crystals are including of normal or prismatic, hexagonal, trigonal, Muzo, Tessin, Dauphine, needle, Phantom and stalagmite, parallel-reverse and parallel-aggregate crystal growths, left/right quartz, Japanese twining law forms. Various structures and morphologies of the Qohrud authomorph quartz crystals can be attributed to various factors such as different lithologies of the host rocks, hydrothermal liquids following granitoid intrusion and late stage intrusion of dykes.


, , , ,
Volume 25, Issue 1 (4-2017)
Abstract

The co-crystal compound of 4,4'-bipyridine 3-nithrophthalic acid (1) was obtained by the reaction of 4,4'-bipyridine, 3-nithrophthalic acid and calcium chloride (1:1:1 molar ratio) in solvents mixture H2O/MeOH under solution condition. The crystal structure of this compound was determined by elemental analysis, IR spectroscopy and single crystal X-ray diffraction method. Crystallographic data for 1 was collected at 298 K.  The synthesized compound has been crystallized in monoclinic system with P21/n space group and a = 13.729 (3), b = 6.804(1), c = 18.562(4), β= 109.56(3) cell parameters. The final R value is 0.06 for 2867 independent reflections. There are various types of non-covalent interactions including strong and weak hydrogen bonds N–H∙∙∙O and C–H∙∙∙O which connected the various components in )1( to form 3D supramolecular structure.



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