Information card for entry 2229500

Structure parameters

• Chemical name: 1-(4-Cyanobenzyl)-3,5-dimethylpyridinium bis(benzene-1,2-dithiolato)nickelate(III)
• Formula: C27 H23 N2 Ni S4
• Calculated formula: C27 H23 N2 Ni S4
• SMILES: c12ccccc1S[Ni]1(S2)Sc2ccccc2S1.N#Cc1ccc(cc1)C[n+]1cc(cc(c1)C)C
• Title of publication: 1-(4-Cyanobenzyl)-3,5-dimethylpyridinium bis(benzene-1,2-dithiolato)nickelate(III)
• Authors of publication: Dong, Yan-Jie; Kong, Xue-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: m339
• a: 7.1517 ± 0.0007 Å
• b: 12.819 ± 0.0013 Å
• c: 15.3294 ± 0.0016 Å
• α: 69.774 ± 0.001°
• β: 77.74 ± 0.001°
• γ: 87.721 ± 0.001°
• Cell volume: 1287.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes