Information card for entry 2006173

Structure parameters

• Chemical name: {7,8-μ-thiobenzate}-{7,11-μ-thiobenzate}-10-(triphenylphosphine)- nido-7-nickelaundecaborane
• Formula: C32 H33 B10 Ni O2 P S2
• Calculated formula: C32 H33 B10 Ni O2 P S2
• SMILES: [Ni]12345SC(=[O][B]6784[BH]493[BH]3%10%11[BH]%1224[BH]24%11[BH]%11%13%10[BH]693[BH]7%11([H]8)[B]2%13([P](c2ccccc2)(c2ccccc2)c2ccccc2)[B]5%124[O]=C(S1)c1ccccc1)c1ccccc1
• Title of publication: A Cycloboronated Nickelaundecaborane: [(PhCOS)~2~NiB~10~H~8~(PPh~3~)]
• Authors of publication: Dou, Jian-Min; Hu, Chun-Hua; Yao, Hai-Jun; Li, Wen; Jin, Ruo-Shui; Zheng, Pei-Ju
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 693 - 695
• a: 11.959 ± 0.003 Å
• b: 14.696 ± 0.004 Å
• c: 20.203 ± 0.004 Å
• α: 90°
• β: 91.54 ± 0.02°
• γ: 90°
• Cell volume: 3549.4 ± 1.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.0857
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes