Information card for entry 4126079

Structure parameters

• Formula: C10 H15 B10 N O2
• Calculated formula: C10 H15 B10 N O2
• SMILES: O=C1N(C(=O)c2c1cccc2)[B]1234[CH]567[BH]891[CH]1%10%11[BH]%1228[BH]283[BH]345[BH]458[BH]1%122[BH]1%115[BH]634[BH]79%101
• 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: 7.0828 ± 0.0001 Å
• b: 7.5414 ± 0.0001 Å
• c: 27.6234 ± 0.0005 Å
• α: 90°
• β: 96.54 ± 0.001°
• γ: 90°
• Cell volume: 1465.88 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No