Information card for entry 2231194

Structure parameters

• Chemical name: Bis[1-(4-chlorobenzyl)pyridinium] bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II)
• Formula: C28 H22 Cl2 N6 Ni S6
• Calculated formula: C28 H22 Cl2 N6 Ni S6
• SMILES: Clc1ccc(cc1)C[n+]1ccccc1.[Ni]12(Sc3c(nsn3)S1)Sc1c(nsn1)S2.c1cc(ccc1C[n+]1ccccc1)Cl
• Title of publication: Bis[1-(4-chlorobenzyl)pyridinium] bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II)
• Authors of publication: Wang, Zhi-min; Wang, Fang-quan; Liu, Zi-yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1143
• a: 11.3091 ± 0.001 Å
• b: 12.6699 ± 0.0012 Å
• c: 12.2405 ± 0.0011 Å
• α: 90°
• β: 116.005 ± 0.001°
• γ: 90°
• Cell volume: 1576.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0264
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes