Information card for entry 4314472

Structure parameters

• Formula: C21 H27 B10 Co O2 S2
• Calculated formula: C21 H27 B10 Co O2 S2
• SMILES: [Co]12345(S[C]6789[B]%10%11%12([BH]%13%146[BH]6%157[BH]7%168[BH]8%17%18[BH]%19%10([BH]%10%11%13[BH]%11%146[BH]%1578[BH]%17%19%10%11)[C]9%12%16%18S1)[C@@]16C[C@H]7[C@H](O)[C@@H]1[C@@H]6[C@@H]7C(=O)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51.[Co]12345(S[C]6789[B]%10%11%12([BH]%13%146[BH]6%157[BH]7%168[BH]8%17%18[BH]%19%10([BH]%10%11%13[BH]%11%146[BH]%1578[BH]%17%19%10%11)[C]9%12%16%18S1)[C@]16C[C@@H]7[C@@H](O)[C@H]1[C@H]6[C@H]7C(=O)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Cobalt-Mediated B-H Activation and Cyclopentadienyl-Participated Diels-Alder Addition in the Reaction of a 16e CpCo Complex Containing an o-Carborane-1,2-dithiolato Ligand with HC\τbC-C(O)Ph
• Authors of publication: Yuguang Li; Qibai Jiang; Yizhi Li; Hong Yan; Vladimir I. Bregadze
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4 - 6
• a: 8.0053 ± 0.0011 Å
• b: 11.8158 ± 0.0016 Å
• c: 14.535 ± 0.002 Å
• α: 77.097 ± 0.001°
• β: 74.312 ± 0.003°
• γ: 84.906 ± 0.002°
• Cell volume: 1289.6 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No