Information card for entry 2210898

Structure parameters

• Chemical name: N-Benzylpyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickel(III)
• Formula: C18 H12 N Ni S10
• Calculated formula: C18 H12 N Ni S10
• SMILES: [Ni]12(SC3=C(S1)SC(=S)S3)SC1=C(S2)SC(=S)S1.c1(ccccc1)C[n+]1ccccc1
• Title of publication: <i>N</i>-Benzylpyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickel(III)
• Authors of publication: Guo-Zhong Yang; Li Yao; Xue-Yu Cui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m2963 - m2964
• a: 9.1539 ± 0.0018 Å
• b: 10.825 ± 0.002 Å
• c: 12.521 ± 0.003 Å
• α: 82.013 ± 0.004°
• β: 77.688 ± 0.004°
• γ: 73.75 ± 0.004°
• Cell volume: 1159.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes