Information card for entry 4126075

Structure parameters

• Formula: C10 H20 B10 O
• Calculated formula: C10 H20 B10 O
• SMILES: O(c1cc(cc(c1)C)C)[B]1234[CH]567[BH]891[CH]1%10%11[BH]%1238[BH]382[BH]21%12[BH]1%128[BH]453[BH]361[BH]%102%12[BH]79%113
• 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: 11.895 ± 0.002 Å
• b: 15.005 ± 0.003 Å
• c: 20.362 ± 0.003 Å
• α: 105.498 ± 0.004°
• β: 99.46 ± 0.004°
• γ: 110.281 ± 0.006°
• Cell volume: 3149.5 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No