Information card for entry 4120205

Structure parameters

• Common name: 4a
• Formula: C16 H23 B10 Co O S2
• Calculated formula: C16 H23 B10 Co O S2
• SMILES: [Co]12345([cH]6[cH]1[cH]2[cH]3[cH]46)S[C]1234[B]678([BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%18%19%20[BH]69([BH]17%18[BH]2%15%19[BH]3%12%16[C]48%11%14S5)[BH]%10%13%17%20)[C@@]12C=C([C@@H](C=C1)C2)C(=O)C.[Co]12345([cH]6[cH]1[cH]2[cH]3[cH]46)S[C]1234[B]678([BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%18%19%20[BH]69([BH]17%18[BH]2%15%19[BH]3%12%16[C]48%11%14S5)[BH]%10%13%17%20)[C@]12C=C([C@H](C=C1)C2)C(=O)C
• Title of publication: Unprecedented Boron-Functionalized Carborane Derivatives by Facile and Selective Cobalt-Induced B-H Activation
• Authors of publication: Zhaojin Wang; Hongde Ye; Yuguang Li; Yizhi Li; Hong Yan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11289 - 11298
• a: 10.3433 ± 0.0009 Å
• b: 11.1006 ± 0.0006 Å
• c: 11.5196 ± 0.0006 Å
• α: 92.719 ± 0.006°
• β: 110.076 ± 0.003°
• γ: 117.114 ± 0.003°
• Cell volume: 1072.37 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No