Information card for entry 4126080

Structure parameters

• Formula: C10 H15 B10 N O2
• Calculated formula: C10 H15 B10 N O2
• SMILES: O=C1N(C(=O)c2c1cccc2)[B]1234[BH]567[BH]891[CH]1%10%11[BH]%1228[BH]283[CH]3%13%14[BH]452[BH]27%13[BH]69%10[BH]%11%142[BH]1%1283
• 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: 6.8825 ± 0.0001 Å
• b: 34.5844 ± 0.0005 Å
• c: 12.4876 ± 0.0002 Å
• α: 90°
• β: 93.418 ± 0.001°
• γ: 90°
• Cell volume: 2967.1 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No