Information card for entry 2208031

Structure parameters

• Chemical name: 1-(2-Methoxy-2-oxoethyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Formula: C14 H10 N Ni O2 S10
• Calculated formula: C14 H10 N Ni O2 S10
• SMILES: C12=C(S[Ni]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2.c1cccc[n+]1CC(=O)OC
• Title of publication: 1-(2-Methoxy-2-oxoethyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Authors of publication: Koori, Takahiro; Tomono, Kazuaki; Miyamura, Kazuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m256 - m258
• a: 8.187 ± 0.0009 Å
• b: 11.2783 ± 0.0012 Å
• c: 13.0752 ± 0.0014 Å
• α: 69.19 ± 0.002°
• β: 80.777 ± 0.002°
• γ: 89.274 ± 0.002°
• Cell volume: 1112.7 ± 0.2 ų
• Cell temperature: 273 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes