scholarly journals Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

2015 ◽  
Vol 2015 ◽  
pp. 1-5 ◽  
Author(s):  
Ataf A. Altaf ◽  
Adnan Shahzad ◽  
Zarif Gul ◽  
Sher A. Khan ◽  
Amin Badshah ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Model Support

1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α=γ= 90 andβ  ≠90) structure with the space group P21/c. The unit cell dimensions area= 11.5131 (4) Å,b= 9.2355 (3) Å,c= 11.3093 (5) Å,α= 90°,β= 99.569° (2),γ= 90°,V= 1185.78 (8) Å3, andZ= 4. The crystal packing is stabilized by intermolecular (N–H⋯S) hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.

Study on Novel Structure of Praseodymium Complex, C5H13O11Pr

2013 ◽  
Vol 834-836 ◽  
pp. 515-518
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Ting Ting Huang ◽  
Yang Xu ◽  
Lin Tong Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure ◽  
Praseodymium Complex

A novel praseodymium complex C5H13O11Pr has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Pr1 atom is nine coordinated by nine O atoms. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

scholarly journals The reaction of 3,5-diphenyl-1,2-dithiolium-4-olate with aniline: the crystal structure of 1-phenylimino-2-phenylamino-3-phenylindene

1987 ◽  
Vol 65 (12) ◽  
pp. 2830-2833 ◽  
Author(s):  
David M. McKinnon ◽  
Peter D. Clark ◽  
Robert O. Martin ◽  
Louis T. J. Delbaere ◽  
J. Wilson Quail
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

3,5-Diphenyl-1,2-dithiolium-4-olate (1) reacts with aniline to form 1-phenylimino-2-phenylamino-3-phenylindene (3a). Under suitable conditions, 6-phenylbenzo[b]indeno[1,2-e]-1,2-thiazine is also formed. These structures are confirmed by alternative syntheses. The molecular structure of 3a has been determined by single crystal X-ray diffraction. Compound 3a crystallizes in the monoclinic space group C2/c with unit cell dimensions a = 20.777(3) Å, b = 6.130(3) Å, c = 31.327(3) Å, 3 = 99.59(1)°, and Z = 8. The structure was solved by direct methods and refined by least squares to a final R = 0.055. The molecular structure of 3a shows the three phenyl containing substituents to have the planes of their ring systems tilted between 40° and 60° from the plane of the indene system due to steric repulsions.

scholarly journals Pressure-induced polymorphism in cyclopropylamine

2005 ◽  
Vol 61 (6) ◽  
pp. 717-723 ◽  
Author(s):  
Patricia Lozano-Casal ◽  
David R. Allan ◽  
Simon Parsons
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Amino Group ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Cell Dimensions ◽  
Graph Set ◽  
Unit Cell Dimensions

The crystal structure of cyclopropylamine at 1.2 GPa has been determined by X-ray diffraction methods. The structure of this phase is orthorhombic, space group Pbca and the unit-cell dimensions are a =  5.0741 (10), b  =  9.7594 (10) and c  =  13.305 (2) Å. Only one of the two H atoms of the amino group actively participates in the formation of the hydrogen-bonded chains, C(2) in graph-set notation, which lie parallel to the crystallographic a axis. Additionally, the topology of the crystal packing is studied using both Voronoi–Dirichlet polyhedra and Hirshfeld surface analyses for the low-temperature and the high-pressure structures of cyclopropylamine and the results are compared.

Study on a Structure of 2,6-Pyridine Dicarboxylic Acid Gallium, (NH4)Ga(C7H3NO4)2

2013 ◽  
Vol 470 ◽  
pp. 3-6
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Xiao Ri Sun ◽  
Lin Tong Wang ◽  
Yun Chen Zhang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Dicarboxylic Acid ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Pyridine Dicarboxylic Acid ◽  
Solution Reaction

A novel Ga complex (NH4)Ga(C7H3NO4)2 has been synthesized from a solution reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Ga atom is six-coordinated by two N atoms and four O atoms from two 2,6-pyridine dicarboxylic acid anions. The crystal packing is stabilized by O-H...N hydrogen bonding interactions.

Crystal Structure of bi(1,10-phenanthroline)- copper-Cl chlorine hydrate, [CuCl(C12H8N2)2]Cl0.5(H2O)5.5

2013 ◽  
Vol 634-638 ◽  
pp. 3201-3204
Author(s):  
Hai Xing Liu ◽  
Huan Mei Guo ◽  
Guang Zeng ◽  
Qing Hua Zhang ◽  
Zhang Xue Yu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Metal Complex ◽  
Single Crystal ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solution Reaction

A novel Cu metal complex [CuCl(C12H8N2)2]Cl 0.5(H2O)5.5 has been synthesized from a solution reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. [CuCl(C12H8N2)2]Cl 0.5(H2O)5.5, Monoclinic, C2/c. a=23.086(2)Å, b =30.090(3)Å, c=7.4580(8)Å, α=γ=90, β=97.67, V=5134.3Å3, Z=8, R1 =0.0923, wR2 =0.2182, T=298K. The crystal packing is stabilized by O-H...O and O-H...Cl hydrogen bonding and Л-Л interactions.

X-Ray Crystal Structure of [Rh(OH2)6](ClO4)3.3H2O

1989 ◽  
Vol 42 (11) ◽  
pp. 2051 ◽  
Author(s):  
GD Fallon ◽  
L Spiccia
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Octahedral Sites ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

The crystal structure of [Rh(OH2)6](ClO4)3.3H2O has been determined by single-crystal X-ray diffraction and found to be isomorphous with that of M(ClO4)2.6H2O (M= Fe, Zn, Mn, Co, Ni) and LiClO4.3H2O. Crystal: are hexagonal, space group P63mc with unit cell dimensions a 7.817(2) and c 5.208(1) �. The lattice consists of a uniform arrangement of H2O and ClO4- groups with the RhIII centre occupying 1/3 of the octahedral sites formed by the H2O groups. The RhIII is not situated at the centre of the octahedron. However, the two Rh-O distances [2.128(6) and 2.136(6) �] may be considered identical, i.e. within the errors.

scholarly journals X-ray Crystallographic Study of Ranaconitine

2011 ◽  
Vol 6 (11) ◽  
pp. 1934578X1100601
Author(s):  
Yang Li ◽  
Jun-Hui Zhou ◽  
Gui-Jun Han ◽  
Min-Juan Wang ◽  
Wen-Ji Sun ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Diffraction Analysis ◽  
Critical Role ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
X Ray ◽  
Crystallographic Study ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

The crystal structure of natural diterpenoid alkaloid ranaconitine isolated from Aconitum sinomontanum Nakai has been determined by single crystal X-ray diffraction analysis. The crystal presents a monoclinic system, space group C2 with Z = 4, unit cell dimensions a = 30.972(19) Å, b = 7.688(5) Å, and c = 19.632(12) Å. Moreover, the intermolecular O–H···O hydrogen bonds and weak π-π interactions play a critical role in expanding the dimensionality.

Synthesis of Glycolic and Oxalic Acid Europium: [Eu (C3 H6O9)] ·2(H2O)

2012 ◽  
Vol 554-556 ◽  
pp. 792-795
Author(s):  
Hai Xing Liu ◽  
Jing Wang ◽  
Fang Fang Jian ◽  
Hui Juan Yue ◽  
Guang Zeng ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Oxalic Acid ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
The Eu

A new Eu complex [Eu (C3O9H6)] ·2(H2O) has been synthesized from a hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Eu atom is coordinated by eight O atoms. The molecular is antisymmetric structure by the C3-C3 axis. It is striking that the structure of the complex exhibits extensive O-H…O hydrogen-bonding interactions.

Powder X-ray diffraction data for Ba4ZnTi11O27 and Ba2ZnTi5O13

1994 ◽  
Vol 9 (1) ◽  
pp. 56-62 ◽  
Author(s):  
C. G. Lindsay ◽  
C. J. Rawn ◽  
R. S. Roth
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Powder Samples ◽  
Unit Cell Dimensions

Single crystals and powder samples of Ba4ZnTi11O27 and Ba2ZnTi5O13 have been synthesized and studied using single-crystal X-ray precession photographs and X-ray powder diffraction. Unit cell dimensions were calculated from a least-squares refinement with a final maximum Δ2θ of 0.05°. Both phases were found to have monoclinic cells, space group C2/m. The refined lattice parameters for the Ba4ZnTi11O27 compound are a= 19.8687(8) Å, b=11.4674(5) Å, c=9.9184(4) Å, β= 109.223(4)°, and Z=4. The refined lattice parameters for the Ba2ZnTi5O13 compound are a= 15.2822(7) Å, b=3.8977(1) Å, c=9.1398(3) Å, β=98.769(4)°, and Z=2.

Study on a Novel Structure of Yttrium Complex, C4H10O10Y

2013 ◽  
Vol 785-786 ◽  
pp. 424-427
Author(s):  
Hai Xing Liu ◽  
Qing Hua Zhang ◽  
Zhang Xue Yu ◽  
Quan Hua Fan ◽  
Ting Ting Huang ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure

The Y complex C4H10O10Y has been synthesized from a hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Y atom is coordinated by nine O atoms. The molecular structure stabilized by the O-H…O hydrogen-bonding interactions.

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