Information card for entry 4132126

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]3%16%14[BH]14%17[BH]3%13%15[BH]58%11[BH]2713
• 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: 9.104 ± 0.003 Å
• b: 7.3271 ± 0.0016 Å
• c: 11.901 ± 0.003 Å
• α: 90°
• β: 106.709 ± 0.01°
• γ: 90°
• Cell volume: 760.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.039
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No