Information card for entry 4315333

Structure parameters

• Formula: C40 H52 B20 Co2 O7 S4
• Calculated formula: C40 H52 B20 Co2 O7 S4
• SMILES: [B]1234([BH]567[BH]89%10[B]%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%12S[Co]2345([cH]6[cH]2[cH]3[cH]4[cH]56)S1)/C=C\C(=O)OC)/C=C/C(=O)c1ccccc1.O
• 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: 9.2832 ± 0.0009 Å
• b: 22.806 ± 0.002 Å
• c: 24.997 ± 0.003 Å
• α: 90°
• β: 95.409 ± 0.002°
• γ: 90°
• Cell volume: 5268.6 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1232
• 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