Information card for entry 2232456

Structure parameters

• Chemical name: 1-(4-Iodobenzyl)-3-methylpyridinium bis(benzene-1,2-dithiolato)nickelate(III)
• Formula: C25 H21 I N Ni S4
• Calculated formula: C25 H21 I N Ni S4
• SMILES: c12ccccc1S[Ni]1(S2)Sc2ccccc2S1.Ic1ccc(cc1)C[n+]1cccc(c1)C
• Title of publication: 1-(4-Iodobenzyl)-3-methylpyridinium bis(benzene-1,2-dithiolato)nickelate(III)
• Authors of publication: Liu, Guang-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1607
• a: 7.3222 ± 0.0014 Å
• b: 12.267 ± 0.002 Å
• c: 14.628 ± 0.003 Å
• α: 98.425 ± 0.002°
• β: 98.466 ± 0.002°
• γ: 96.216 ± 0.003°
• Cell volume: 1274.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes