Information card for entry 2203028

Structure parameters

• Formula: C20 H11 Br N5 Ni S4
• Calculated formula: C20 H11 Br N5 Ni S4
• SMILES: [Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.Brc1c(C[n+]2ccccc2)cccc1
• Title of publication: 1-(2-Bromobenzyl)pyridinium bis(maleodinitriledithiolato)nickelate(III)
• Authors of publication: Xiao-Ming Ren; Jing-Li Xie; Yiz-Hi Li; Qing-Jin Meng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: m1115 - m1117
• a: 31.4 ± 0.006 Å
• b: 6.97 ± 0.0014 Å
• c: 33.76 ± 0.007 Å
• α: 90°
• β: 111.5 ± 0.03°
• γ: 90°
• Cell volume: 6875 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes