Information card for entry 7127876

Structure parameters

• Formula: C8 H16 B10 Br N S
• Calculated formula: C8 H16 B10 Br N S
• SMILES: Br[B]1234[C]567(Sc8ncccc8)[C]89%10([BH]%1115[BH]159[BH]93%11[BH]3%114[BH]426[BH]278[BH]634[BH]%1012[BH]59%116)C
• Title of publication: Transition metal-mediated B(4)-H hydroxylation/halogenation of o-carboranes bearing a 2-pyridylsulfenyl ligand.
• Authors of publication: Guo, Shu-Ting; Cui, Peng-Fei; Yuan, Run-Ze; Jin, Guo-Xin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 19
• Pages of publication: 2412 - 2415
• a: 8.88 ± 0.003 Å
• b: 12.558 ± 0.003 Å
• c: 14.122 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1574.8 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.01 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: 0.055
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No