Information card for entry 4331604

Structure parameters

• Formula: C52 H88 N6 Ni S4
• Calculated formula: C52 H88 N6 Ni S4
• SMILES: [Ni]12(Sc3cc4nc(c(nc4cc3S2)C)C)Sc2c(S1)cc1nc(c(nc1c2)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 13.0326 ± 0.0011 Å
• b: 14.3918 ± 0.0012 Å
• c: 15.8859 ± 0.0013 Å
• α: 114.695 ± 0.001°
• β: 94.432 ± 0.001°
• γ: 100.251 ± 0.001°
• Cell volume: 2625.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No