Information card for entry 4126081

Structure parameters

• Formula: C9 H18 B10
• Calculated formula: C9 H18 B10
• SMILES: [CH]1234[B]567([CH]89%10[BH]%11%125[BH]516[BH]16%12[BH]%12%10%11[BH]%10%119[BH]278[BH]24%10[BH]351[BH]6%12%112)c1ccc(cc1)C
• Title of publication: Cage-walking: Vertex Differentiation by Palladium-Catalyzed Isomerization of B(9)-Bromo-meta-Carborane.
• Authors of publication: Dziedzic, Rafal Miroslaw; Martin, Joshua L.; Axtell, Jonathan C.; Saleh, Liban M. A.; Ong, Ta-Chung; Yang, Yun-Fang; Messina, Marco S.; Rheingold, Arnold L.; Houk, Kendall N.; Spokoyny, Alexander M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 32.31 ± 0.004 Å
• b: 14.892 ± 0.002 Å
• c: 17.754 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8542.5 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No