Information card for entry 2209061

Structure parameters

• Chemical name: Butyltriphenylphosphonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)- nickelate(III)
• Formula: C28 H24 Ni P S10
• Calculated formula: C28 H24 Ni P S10
• SMILES: [Ni]12(SC3=C(S2)SC(=S)S3)SC2=C(S1)SC(=S)S2.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)CCCC
• Title of publication: Butyltriphenylphosphonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
• Authors of publication: Guo, Wen-Feng; Yu, Wen-Tao; Wang, Xin-Qiang; Zhang, Guang-Hui; Xu, Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1419 - m1421
• a: 8.373 ± 0.001 Å
• b: 26.177 ± 0.004 Å
• c: 16.005 ± 0.002 Å
• α: 90°
• β: 111.678 ± 0.002°
• γ: 90°
• Cell volume: 3259.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0737
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes