Information card for entry 4331616

Structure parameters

• Formula: C48 H76 Cl4 N6 Ni S4
• Calculated formula: C48 H4 Cl4 N6 Ni S4
• SMILES: C([N+](CCCC)(CCCC)CCCC)CCC.[Ni]12(Sc3c(cc4c(c3)nc(c(n4)Cl)Cl)S1)Sc1c(cc3c(c1)nc(c(n3)Cl)Cl)S2.C([N+](CCCC)(CCCC)CCCC)CCC
• Title of publication: Influence of the Substituents on the Electronic and Electrochemical Properties of a New Square-Planar Nickel-Bis(quinoxaline-6,7-dithiolate) System: Synthesis, Spectroscopy, Electrochemistry, Crystallography, and Theoretical Investigation
• Authors of publication: Ramababu Bolligarla; Samala Nagaprasad Reddy; Gummadi Durgaprasad; Vudagandla Sreenivasulu; Samar K. Das
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 66 - 76
• a: 13.8484 ± 0.0015 Å
• b: 8.5484 ± 0.0009 Å
• c: 22.521 ± 0.003 Å
• α: 90°
• β: 101.239 ± 0.002°
• γ: 90°
• Cell volume: 2614.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.183
• Residual factor for significantly intense reflections: 0.169
• Weighted residual factors for significantly intense reflections: 0.364
• Weighted residual factors for all reflections included in the refinement: 0.3733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No