Information card for entry 4315329

Structure parameters

• Formula: C22 H27 B10 Co O5 S2
• Calculated formula: C22 H27 B10 Co O5 S2
• SMILES: [Co]12345(S[C]6789[C]%10%11%12(S1)[B]1%136(/C=C/C(=O)c6ccccc6)[BH]6%147[BH]7%158[B]89%10(C(=C\C(=O)OC)/C(=O)OC)[BH]9%10%11[BH]%11%121[BH]1%136[BH]6%147[BH]%1589[BH]%10%1116)[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: 10.927 ± 0.002 Å
• b: 14.171 ± 0.003 Å
• c: 19.382 ± 0.004 Å
• α: 90°
• β: 102.61 ± 0.003°
• γ: 90°
• Cell volume: 2928.8 ± 1 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: 0.0568
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No