Information card for entry 2208729

Structure parameters

• Chemical name: 1-(2-Chlorobenzyl)-2-methylpyridinium) bis(maleonitriledithiolate) nickel(III)
• Formula: C21 H13 Cl N5 Ni S4
• Calculated formula: C21 H13 Cl N5 Ni S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(C#N)=C(S1)C#N.Clc1ccccc1C[n+]1ccccc1C
• Title of publication: 1-(2-Chlorobenzyl)-2-methylpyridinium bis(maleonitriledithiolato)nickelate(III)
• Authors of publication: Chun-Lin Ni; Ming-Guo Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m936 - m938
• a: 6.995 ± 0.0001 Å
• b: 26.658 ± 0.005 Å
• c: 13.013 ± 0.003 Å
• α: 90°
• β: 103.7 ± 0.001°
• γ: 90°
• Cell volume: 2357.5 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes