Information card for entry 2209880

Structure parameters

• Chemical name: 1-(4-Bromobenzylmethyl)pyridinium bis(benzene-1,2-dithiolato)nickelate(III)
• Formula: C25 H21 Br N Ni S4
• Calculated formula: C25 H21 Br N Ni S4
• SMILES: Brc1ccc(cc1)C[n+]1ccc(cc1)C.[Ni]12(Sc3ccccc3S1)Sc1c(cccc1)S2
• Title of publication: 1-(4-Bromobenzylmethyl)pyridinium bis(benzene-1,2-dithiolato)nickelate(III)
• Authors of publication: Liu, Guang-Xiang; Wang, Peng-Fei; Chen, You-Cun; Ren, Xiao-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m1787 - m1789
• a: 7.2661 ± 0.0011 Å
• b: 12.4666 ± 0.0019 Å
• c: 14.255 ± 0.002 Å
• α: 76.446 ± 0.003°
• β: 82.992 ± 0.003°
• γ: 83.819 ± 0.003°
• Cell volume: 1241.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes