Information card for entry 4315335

Structure parameters

• Formula: C29 H35 B10 Cl2 Co O9 S2
• Calculated formula: C29 H35 B10 Cl2 Co O9 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]14%13%16[C]37%10%12[S]2C(=C(C(=C(C(=O)OC)[Co]34562([cH]2[cH]3[cH]4[cH]5[cH]62)S1)C(=O)OC)C(=O)OC)C(=O)OC)/C=C/C(=O)c1ccccc1.C(Cl)Cl
• 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: 8.1563 ± 0.0011 Å
• b: 13.1739 ± 0.0018 Å
• c: 18.12 ± 0.003 Å
• α: 86.919 ± 0.003°
• β: 85.606 ± 0.002°
• γ: 85.532 ± 0.002°
• Cell volume: 1933.1 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No