Information card for entry 2209000

Structure parameters

• Chemical name: N-(4-Bromobenzyl)-4-cyanopyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III) acetone solvate
• Formula: C22 H16 Br N2 Ni O S10
• Calculated formula: C22 H16 Br N2 Ni O S10
• SMILES: [Ni]12(SC3=C(S2)SC(=S)S3)SC2=C(SC(=S)S2)S1.c1cc(ccc1C[n+]1ccc(cc1)C#N)Br.O=C(C)C
• Title of publication: <i>N</i>-(4-Bromobenzyl)-4-cyanopyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III) acetone solvate
• Authors of publication: Shuang-Quan Zang; Yang Su; Ruo-Jie Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m1004 - m1005
• a: 9.197 ± 0.002 Å
• b: 10.601 ± 0.003 Å
• c: 15.714 ± 0.004 Å
• α: 98.265 ± 0.005°
• β: 92.767 ± 0.004°
• γ: 95.821 ± 0.005°
• Cell volume: 1505.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes