Information card for entry 4315334

Structure parameters

• Formula: C22 H27 B10 Co O5 S2
• Calculated formula: C22 H27 B10 Co O5 S2
• SMILES: [B]1234([BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]125[BH]268[BH]9%11%14[BH]%15%1712)[C]13%12%16[C]47%10%13S[Co]23456([cH]7[cH]5[cH]4[cH]3[cH]27)C(=C(C(=O)OC)[S]16)C(=O)OC)/C=C/C(=O)c1ccccc1
• 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: 16.357 ± 0.003 Å
• b: 8.5356 ± 0.0017 Å
• c: 21.208 ± 0.004 Å
• α: 90°
• β: 106.691 ± 0.003°
• γ: 90°
• Cell volume: 2836.2 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No