Information card for entry 4126074

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]892[CH]2%10%11[BH]%1218[BH]183[BH]345[BH]456[BH]62([BH]79%104)[BH]135[BH]%11%1286
• 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: 11.0205 ± 0.0014 Å
• b: 18.651 ± 0.002 Å
• c: 7.7745 ± 0.0009 Å
• α: 90°
• β: 103.99 ± 0.005°
• γ: 90°
• Cell volume: 1550.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0832
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• 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