Information card for entry 2209878

Structure parameters

• Chemical name: 1-(4-Iodobenzyl)pyridinium bis(benzene-1,2-dithiolato)nickelate(III)
• Formula: C24 H19 I N Ni S4
• Calculated formula: C24 H19 I N Ni S4
• SMILES: Ic1ccc(cc1)C[n+]1ccccc1.[Ni]12(Sc3c(S2)cccc3)Sc2c(S1)cccc2
• Title of publication: 1-(4-Iodobenzyl)pyridinium bis(benzene-1,2-dithiolato)nickelate(III)
• Authors of publication: Liu, Guang-Xiang; Wang, Peng-Fei; You-Cun Chen; Ren, Xiao-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m1746 - m1748
• a: 16.0187 ± 0.0018 Å
• b: 8.5003 ± 0.0009 Å
• c: 17.6621 ± 0.0019 Å
• α: 90°
• β: 92.408 ± 0.002°
• γ: 90°
• Cell volume: 2402.8 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes