Information card for entry 2012230

Structure parameters

• Formula: C21 H13 N6 Ni O2 S4
• Calculated formula: C21 H13 N6 Ni O2 S4
• SMILES: [Ni]12(SC(C#N)=C(S1)C#N)SC(C#N)=C(S2)C#N.O=N(=O)c1ccc(cc1)C[n+]1ccccc1C
• Title of publication: 2-Methyl-1-(4-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate(III)
• Authors of publication: Ren, Xiao-Ming; Li, Hai-Fang; Wu, Pei-Heng; Meng, Qing-Jin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1022 - 1024
• a: 7.2343 ± 0.0013 Å
• b: 26.691 ± 0.004 Å
• c: 12.745 ± 0.002 Å
• α: 90°
• β: 104.51 ± 0.016°
• γ: 90°
• Cell volume: 2382.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes