Information card for entry 2215845

Structure parameters

• Chemical name: 2,3-Diethylthiazolium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Formula: C13 H12 N Ni S11
• Calculated formula: C13 H12 N Ni S11
• SMILES: C12=C(S[Ni]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2.c1csc(CC)[n+]1CC
• Title of publication: 2,3-Diethylthiazolium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Authors of publication: Tomiyama, Etsuko; Tomono, Kazuaki; Miyamura, Kazuo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m2741 - m2741
• a: 8.2465 ± 0.0009 Å
• b: 10.4325 ± 0.0012 Å
• c: 25.382 ± 0.003 Å
• α: 90°
• β: 93.344 ± 0.002°
• γ: 90°
• Cell volume: 2179.9 ± 0.4 ų
• Cell temperature: 300 ± 1 K
• Ambient diffraction temperature: 300 ± 1 K
• Number of distinct elements: 5
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes