Information card for entry 4132127

Structure parameters

• Formula: C9 H13 B10 I O
• Calculated formula: C9 H13 B10 I O
• SMILES: I[B]1234[BH]567[CH]89%10[C]%11%12%13%14C(=O)c%15ccccc%15[B]%15%16%17%14[BH]%14%10%12[BH]169[BH]2%16%14[BH]14%17[BH]2%13%15[BH]58%11[BH]3712
• Title of publication: Enantioselective Synthesis of Chiral-at-Cage o-Carboranes via Pd-Catalyzed Asymmetric B-H Substitution.
• Authors of publication: Cheng, Ruofei; Li, Bowen; Wu, Jie; Zhang, Jie; Qiu, Zaozao; Tang, Wenjun; You, Shu-Li; Tang, Yong; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 13
• Pages of publication: 4508 - 4511
• a: 9.1291 ± 0.0005 Å
• b: 7.3414 ± 0.0004 Å
• c: 11.9192 ± 0.0005 Å
• α: 90°
• β: 106.522 ± 0.002°
• γ: 90°
• Cell volume: 765.85 ± 0.07 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 300.67 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No