Information card for entry 4135005

Structure parameters

• Formula: C20 H28 B10
• Calculated formula: C20 H28 B10
• SMILES: c12ccc(cc1C(C=C2[B]1234[CH]567[C]89%10(C)[BH]%1115[BH]154[BH]4%123[BH]326[BH]278[BH]679[BH]432[BH]5%127[BH]%10%1116)(C)C)c1ccccc1
• Title of publication: Iridium-Catalyzed Cyclative Indenylation and Dienylation through Sequential B(4)-C Bond Formation, Cyclization, and Elimination from <i>o</i>-Carboranes and Propargyl Alcohols.
• Authors of publication: Baek, Yonghyeon; Cheong, Kiun; Ko, Gi Hoon; Han, Gi Uk; Han, Sang Hoon; Kim, Dongwook; Lee, Kooyeon; Lee, Phil Ho
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 22
• Pages of publication: 9890 - 9895
• a: 13.1945 ± 0.0013 Å
• b: 10.7243 ± 0.0011 Å
• c: 15.7972 ± 0.0014 Å
• α: 90°
• β: 92.336 ± 0.004°
• γ: 90°
• Cell volume: 2233.5 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No