Information card for entry 2202888

Structure parameters

• Formula: C20 H11 Cl N5 Ni S4
• Calculated formula: C20 H11 Cl N5 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC(C#N)=C(S2)C#N.[n+]1(ccccc1)Cc1c(cccc1)Cl
• Title of publication: 1-(2-Chlorobenzyl)pyridinium bis(maleonitriledithiolato)nickelate(III)
• Authors of publication: Guangxiang Liu; Jingli Xie; Xiaoming Ren; Youcun Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: m527 - m529
• a: 11.1294 ± 0.0014 Å
• b: 6.9653 ± 0.0009 Å
• c: 31.174 ± 0.004 Å
• α: 90°
• β: 110.437 ± 0.004°
• γ: 90°
• Cell volume: 2264.5 ± 0.5 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: 0.1338
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.1985
• 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: Yes