Determination of Abraham Solute Parameters from Molecular Structure

2004 ◽  
Vol 44 (3) ◽  
pp. 1098-1106 ◽  
Author(s):  
Jesús Jover ◽  
Ramón Bosque ◽  
Joaquim Sales
Keyword(s):  
Molecular Structure

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.

Insights into the determination of molecular structure from diffraction data using a Bayesian algorithm

2013 ◽  
Vol 25 (45) ◽  
pp. 454217 ◽  
Author(s):  
A Henao ◽  
M Rovira-Esteva ◽  
A Vispa ◽  
J Ll Tamarit ◽  
E Guardia ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Diffraction Data ◽  
Bayesian Algorithm

Quantum chemical calculations for the determination of the molecular structure of conjugated compounds

1979 ◽  
Vol 51 ◽  
pp. 99-105 ◽  
Author(s):  
Roland Benedix ◽  
Peter Birner ◽  
Frieder Birnstock ◽  
Horst Hennig ◽  
Hans-Jörg Hofmann
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Conjugated Compounds
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