Information card for entry 4331606

Structure parameters

• Formula: C64 H48 N4 Ni P2 S4
• Calculated formula: C64 H48 N4 Ni P2 S4
• SMILES: c12c(cc3c(c1)nccn3)S[Ni]1(S2)Sc2c(cc3c(c2)nccn3)S1.c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1
• 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: 26.993 ± 0.002 Å
• b: 13.2302 ± 0.0009 Å
• c: 16.4171 ± 0.0011 Å
• α: 90°
• β: 117.476 ± 0.002°
• γ: 90°
• Cell volume: 5201.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.197
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No