Information card for entry 4315332

Structure parameters

• Formula: C25 H27 B10 Co O2 S2
• Calculated formula: C25 H27 B10 Co O2 S2
• 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]5[cH]4[cH]3[cH]26)S1)/C=C/C(=O)c1ccccc1)/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: 7.9575 ± 0.0008 Å
• b: 15.6813 ± 0.0014 Å
• c: 22.837 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2849.7 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No