Information card for entry 4126073

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[BH]2%104[CH]4%111[BH]135[BH]354[BH]42%11[BH]28%10[BH]869[BH]713[BH]5428
• 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: 11.7531 ± 0.0008 Å
• b: 14.5081 ± 0.0009 Å
• c: 20.6459 ± 0.0017 Å
• α: 104.277 ± 0.003°
• β: 99.855 ± 0.003°
• γ: 110.189 ± 0.002°
• Cell volume: 3072.4 ± 0.4 ų
• Cell temperature: 100 ± 2 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: 0.081
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No