Determination of the structure of bis(propyldithiocarbamate)nickel(II)

1990 ◽  
Vol 55 (4) ◽  
pp. 1010-1014 ◽  
Author(s):  
Jiří Kameníček ◽  
Richard Pastorek ◽  
František Březina ◽  
Bohumil Kratochvíl ◽  
Zdeněk Trávníček
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Planar Configuration ◽  
Compound C ◽  
Heavy Atom Method

The crystal and molecular structure of the title compound (C8H16N2NiS4) was solved by the heavy atom method and the structure was refined anisotropically to a final R factor of R = 0.029 (wR = 0.037) for 715 observed reflections. The crystal is monoclinic, space group P21/c with a = 948.3(2), b = 776.9(2), c = 1 167.4(2) pm, β = 125.14(2)°, Z = 2. The molecule contains two four-membered NiSCS rings of approximately planar configuration with the Ni atom situated at a centre of symmetry. The molecules are arranged in chains along the c-axis of the unit cell.

Crystal and molecular structure of di-o-anisylketone

1985 ◽  
Vol 63 (12) ◽  
pp. 3374-3377 ◽  
Author(s):  
C. Faerman ◽  
S. C. Nyburg ◽  
G. Punte ◽  
B. E. Rivero ◽  
A. A. Vitale ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Twist Conformation ◽  
Oxygen Atoms

The crystal and molecular structure of the title compound, C15H14O3, is described. Crystals are monoclinic, space group P21/n, a = 9.893(5), b = 10.719(5), c = 12.136(3) Å, β = 90.56(3)°. The molecule has a twist conformation and interactions between oxygen atoms of the methoxyl groups are thought to play some part in this.

Crystal and Molecular Structure of Dithiocyanato(triphenylarsine)mercury(II)

1975 ◽  
Vol 53 (22) ◽  
pp. 3383-3387 ◽  
Author(s):  
Joseph Hubert ◽  
André L. Beauchamp ◽  
Roland Rivest
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Coordination Number ◽  
Diffraction Data ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Heavy Atom Method

The crystal and molecular structure of dithiocyanato(triphenylarsine)mercury(II) has been determined from X-ray diffraction data. The crystals are monoclinic, space group P21/c, with a = 10.290(7), b = 21.199(23), c = 10.719(7) Å, β = 112.00(2)°, and Z = 4. The structure has been solved by the heavy-atom method and refined by block-diagonal least-squares calculations. The agreement factor R obtained for 2607 'observed' reflections is 0.030. The crystal consists of single molecules. The 'characteristic' coordination number of mercury is three, with two sulfur and one arsenic atoms at the apexes of a triangle. The nitrogen atoms of the thiocyanate groups are at 2.67 and 2.74 Å from the adjoining mercury atoms and therefore link the different molecules together.

The crystal and molecular structure of streptomycin oxime selenate tetrahydrate

1978 ◽  
Vol 359 (1698) ◽  
pp. 365-388 ◽  
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Water Molecules ◽  
Monoclinic Space Group ◽  
Hydrogen Atoms ◽  
Glycosidic Bonds ◽  
Compound C ◽  
Cell Dimensions ◽  
Network Of Hydrogen Bonds

The crystal and molecular structure and absolute configuration of the antibiotic streptomycin have been determined by an X-ray study of the hydrated oxime selenate. The compound (C 21 H 40 N 8 O 12 . 1 1/2 H 2 SeO 4 .4H 2 O) crystallizes in the monoclinic space group C 2, with cell dimensions a = 17.10(1), b = 14.36(1), c = 16.13(1)Å∥, β = 108.0(2)°; Z = 4 The structure was solved by the heavy-atom method, by using 3236 visually-estimated intensities, and refined to a conventional R of 0.086. The analysis has confirmed that streptomycin consists of three fragments, an N -methyl- α-L-glucosamine ring, an α-L-streptose and a streptidine ring, linked together by two glycosidic bonds. The crystal structure contains an elaborate network of hydrogen bonds linking selenate and streptomycin oxime ions and water molecules, analysis of which, though somewhat hampered by inability to observe the hydrogen atoms experimentally, reveals a disordered hydrogen bond occurring between two diad-related water molecules.

Crystal and molecular structure of the m-bromobenzoate derivative of bisnorquassin

1970 ◽  
Vol 48 (2) ◽  
pp. 307-311 ◽  
Author(s):  
H. Lynton
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Anisotropic Temperature ◽  
Cell Dimensions ◽  
Final Agreement ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Atomic Parameters

The molecular structure of the m-bromobenzoate derivative of bisnorquassin, C27H27O7Br, has been determined by the heavy atom method. The compound crystallizes in the orthorhombic system, space group P212121, with unit cell dimensions a = 20.09 ± 0.02 Å, b = 14.63 ± 0.02 Å, c = 8.06 + 0.01 Å and 4 molecules in the unit cell. Final atomic parameters have been obtained from a blockdiagonal least-squares refinement using anisotropic temperature parameters. The final agreement residual for 1665 observed reflections is R = 0.107.The structure of bisnorquassin previously proposed by Findlay and Cropp, on the basis of spectroscopic and chemical evidence, is shown to be essentially correct.

The synthesis, crystal and molecular structure of 1,1,3,3-tetramethylimidazolidinium diiodide methylene dichloride solvate, (C7H18N2)I2•CH2Cl2

1984 ◽  
Vol 62 (9) ◽  
pp. 1662-1665 ◽  
Author(s):  
Masood A. Khan ◽  
Clovis Peppe ◽  
Dennis G. Tuck
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Title Compound ◽  
Nmr Spectra ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Space Group ◽  
Simple Preparation ◽  
Methylene Dichloride ◽  
Heavy Atom Method

A simple preparation of the title compound, its crystal structure, and nmr spectra are reported. The compound crystallizes in the space group P21/n, with a = 8.109(2) Å, b = 16.183(4) Å, c = 11.968(4) Å, β = 93.45(2)°, V = 1567.7(7) Å−3, ρ = 1.987 g cm−3, Z = 4 (MoKα, λ = 0.71069 Å). The structure was solved by the heavy atom method and refined to the final R = 0.0415 for 1261 "observed" reflections. The structure consists of five-membered cyclic C7H18N22+ cations, iodide anions, and methylene dichloride molecules which are held loosely in the lattice.

The crystal and molecular structure of di-μ-phenylthiolatobis[trichloro(dimethyl sulfide) tungsten(IV) (W—W)]

1983 ◽  
Vol 61 (12) ◽  
pp. 2809-2812 ◽  
Author(s):  
P. Michael Boorman ◽  
Joanne M. Ball ◽  
Kelly J. Moynihan ◽  
Vikram D. Patel ◽  
John F. Richardson
Keyword(s):  
Molecular Structure ◽  
Bond Length ◽  
Dimethyl Sulfide ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Sulfide Ligands ◽  
Heavy Atom Method

The complex (Me2S)Cl3W(μ-SPh)2WCl3(SMe2), 1, has been isolated as one product of the 1:1 reaction between WCl4(Me2S)2 and SiMe3(SPh) in CH2Cl2 solution. A single crystal X-ray diffraction study shows that the molecule has the relatively unusual edge-shared bioctahedral structure, with a W—W bond length of 2.759(1) Å. The dimethyl sulfide ligands occupy positions trans to one another in the equatorial mean plane of the molecule, which has two-fold symmetry imposed on it. The structure was solved by the heavy atom method and refined to R = 0.044 and Rw = 0.058 for 2001 reflections. Crystals of 1 are monoclinic, space group C2/c, with a = 17.445(4), b = 12.594(2), c = 11.509(3) Å, β = 91.22(1)°, and Z = 4.

The Crystal and Molecular Structure of Penta-P-tolylantimony, (p-CH3C6H4)5Sb

1973 ◽  
Vol 51 (17) ◽  
pp. 2952-2957 ◽  
Author(s):  
C. Brabant ◽  
J. Hubert ◽  
A. L. Beauchamp
Keyword(s):  
Molecular Structure ◽  
Solid State ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
The Other ◽  
Monoclinic Space Group ◽  
R Factor ◽  
Equatorial Bond ◽  
Derivatives Of ◽  
Heavy Atom Method

Penta-p-tolylantimony crystals are monoclinic, space group P21/c, with a = 14.545(5), b = 4(6), c = 19.754(8) Å, β = 122.88(4)°, and Z = 4. The structure was solved by the standard heavy-atom method and anisotropic refinement on 1677 independent observed reflections led to a conventional R factor of 0.051. Unlike pentaphenylantimony, which is known to exist as square pyramidal molecules in the crystal, the corresponding penta-p-tolyl derivative exhibits the more common trigonal bipyramid structure. The Sb—C equatorial bond length average, 2.16 Å, is significantly shorter than the axial average, 2.26 Å. Two of the C—Sb—C bond angles in the equatorial plane (113, 130°) differ considerably from 120°, but the other angles around antimony are normal. Packing forces appear to play a determining role in the structures observed for penta-aryl derivatives of antimony in the solid state.

scholarly journals Crystal structure of 4-(pyrazin-2-yl)morpholine

2018 ◽  
Vol 74 (2) ◽  
pp. 137-140 ◽  
Author(s):  
Siva Sankar Murthy Bandaru ◽  
Anant Ramakant Kapdi ◽  
Carola Schulzke
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Chair Conformation ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Compound C ◽  
Hydrogen Bonding Interactions

The molecular structure of the title compound, C8H11N3O, is nearly planar despite the chair conformation of the morpholine moiety. In the crystal, the molecules form sheets parallel to the b axis, which are supported by non-classical hydrogen-bonding interactions between C—H functionalities and the O atom of morpholine and the 4-N atom of pyrazine, respectively. The title compound crystallizes in the monoclinic space group P21/c with four molecules in the unit cell.

Crystal and Molecular Structure of 2-Bromo-11-ethyl-5,9-dimethoxytetracyclo[5.4.1.14,12•18,11]tetradecan-3-one, C18H27BrO3

1971 ◽  
Vol 49 (15) ◽  
pp. 2497-2500 ◽  
Author(s):  
R. F. Dunphy ◽  
H. Lynton
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Monoclinic System ◽  
Cell Dimensions ◽  
Final Agreement ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Atomic Parameters

The molecular structure of 2-bromo-11-ethyl-5,9-dimethoxytetracyclo[5.4.1.14,12•18,11]tetradecan-3-one, C18H27BrO3, synthesized in an attempt to develop a method of conversion from an advanced relay compound to the alkaloid delphinine, has been determined by the heavy atom method. The compound crystallizes in the monoclinic system, space group P21/c, with unit cell dimensions a = 9.684(9), b = 13.481(15), c = 12.988(14) Å, β = 99.47(7)°, and four molecules in the unit cell. The atomic parameters were refined by block-diagonal least squares using anisotropic thermal parameters. The hydrogen atom positions were established but the parameters were not refined. The final agreement residual for 816 observed reflections is R = 0.044.The stereochemistry of the compound was found to be unsuitable for the delphinine synthesis.

The Crystal and Molecular Structure of sym-fac-(1,4,7-Triazaheptane)-(S)-aspartatocobalt(III) Diperchlorate Dihydrate

1994 ◽  
Vol 59 (5) ◽  
pp. 1052-1058 ◽  
Author(s):  
Jan Ondráček ◽  
Jana Ondráčková ◽  
Jaroslav Maixner ◽  
František Jursík
Keyword(s):  
Molecular Structure ◽  
Aspartic Acid ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Membered Ring ◽  
Boat Conformation ◽  
Hydrogen Atoms ◽  
Orthorhombic System ◽  
Anisotropic Temperature ◽  
Heavy Atom Method

The crystal and molecular structure of s-fac-[Co((S)-Asp)(dien)]ClO4 . HClO4 .2 H2O (dien = 1,4,7-triazaheptane) was solved by the heavy atom method. The position parameters of the non-hydrogen atoms and their anisotropic temperature parameters were refined based on 1 726 observed reflections with a final value of R = 0.073. The substance crystallizes in the orthorhombic system in the space group P212121, Z = 4, a = 8.506(1), b = 17.171(2), c = 13.277(1) Å. The structure involves hydrogen bonds between the O2, O4 and HN2 atoms of aspartic acid and the two molecules of water. The five-membered dien chelate rings take the asymmetric envelope conformations. The five-membered ring of (S)-aspartic acid possesses the symmetric envelope conformation whereas the six-membered ring exhibits the skew boat conformation.

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