Information card for entry 2008764

Structure parameters

• Chemical name: 3,7:7,8:7,11-tri(μ-thiobenzoate-S:O)-10-(triphenylphosphine-P)-8,9- μH-7-nickela-nido-undecaborane
• Formula: C24 H31 B10 Ni O3 P S3
• Calculated formula: C24 H31 B10 Ni O3 P S3
• SMILES: [Ni]123456SC(O[B]7894[BH]4%10%11[BH]%1237[BH]37%11[BH]%11%13%10[BH]%1084[B]459(OC(S1)C)[BH]%11%10([B]3%13(P(c1ccccc1)(c1ccccc1)c1ccccc1)[B]6%127OC(S2)C)[H]4)C
• Title of publication: A three-ring <i>exo</i>-polyhedral-cyclized nickelaundecaborane cluster: [(CH~3~COS)~3~NiB~10~H~7~(PPh~3~)]
• Authors of publication: Dou, Jian-Min; Hu,Chun-Hua; Yao, Hai-Jun; Jin, Ruo-Shui; Zheng, Pei-Ju
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1226 - 1228
• a: 11.957 ± 0.003 Å
• b: 12.966 ± 0.003 Å
• c: 13.041 ± 0.003 Å
• α: 114.31 ± 0.02°
• β: 109.41 ± 0.02°
• γ: 94.62 ± 0.02°
• Cell volume: 1681.3 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No