Information card for entry 2204917

Structure parameters

• Chemical name: 3-Methoxycarbonyl-1-methylpyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(II)
• Formula: C14 H10 N Ni O2 S10
• Calculated formula: C14 H10 N Ni O2 S10
• SMILES: S=C1SC2S[Ni]3(SC4SC(=S)SC=4S3)SC=2S1.O=C(OC)c1ccc[n+](C)c1
• Title of publication: 3-Methoxycarbonyl-1-methylpyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(II)
• Authors of publication: Tomono, Kazuaki; Sasaki, Yuka; Miyamura, Kazuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: m18 - m20
• a: 7.2051 ± 0.0019 Å
• b: 12.139 ± 0.003 Å
• c: 12.732 ± 0.003 Å
• α: 84.319 ± 0.005°
• β: 82.17 ± 0.005°
• γ: 80.583 ± 0.005°
• Cell volume: 1085 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No