Information card for entry 4315331

Structure parameters

• Formula: C20 H23 B10 Co O S2
• Calculated formula: C20 H23 B10 Co O S2
• SMILES: [Co]12345(S[C]6789[B]%10%11%12([BH]%13%146[BH]6%157[BH]7%168[BH]8%17%18[BH]%19%10([BH]%10%11%13[BH]%11%146[BH]%1578[BH]%17%19%10%11)[C]9%12%16%18S1)/C=C/C(=O)c1ccc6ccccc6c1)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Stepwise and Selective Carborane Substitution in the B(3,6) Positions of a 16e CpCo Half-Sandwich Complex Containing a Chelatingortho-Carborane-1,2-dithiolate Ligand
• Authors of publication: Yuguang Li; Qibai Jiang; Xiaolei Zhang; Yizhi Li; Hong Yan; Vladimir I. Bregadze
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3911 - 3917
• a: 7.071 ± 0.003 Å
• b: 11.578 ± 0.003 Å
• c: 14.99 ± 0.005 Å
• α: 83.297 ± 0.004°
• β: 78.928 ± 0.004°
• γ: 86.111 ± 0.002°
• Cell volume: 1194.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No