Information card for entry 4126076

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[BH]1%105[CH]5%11%12[BH]%1361[BH]127[BH]2%11%13[BH]641[BH]138[BH]9%105[BH]%12261
• 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: 7.834 Å
• b: 13.872 Å
• c: 14.386 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1563.37 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No