Information card for entry 4112387

Structure parameters

• Formula: C25 H51 B12 Br N Na O3
• Calculated formula: C25 H51 B12 Br N Na O3
• SMILES: Brc1ccc([B]2345[B]678([B]9%10%11(C%12%13%14([B]%15%169([B]9%17%12([B]%12%18%13([B]6%10%14([B]58%18([B]4%17%12([B]3%169([B]27%11%15C)C)C)C)C)C)C)C)B2OC(C(C)(C)O2)(C)C)C)C)cc1.C(#N)C.[Na+].O
• Title of publication: Li±Induced σ-Bond Metathesis: Aryl for Methyl Exchange on Boron in a Methylated Monocarbadodecaborate Anion
• Authors of publication: Zbyněk Janoušek; Uwe Lehmann; Jakub Častulík; Ivana Císařová; Josef Michl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4060 - 4061
• a: 15.7 ± 0.0002 Å
• b: 9.996 ± 0.0001 Å
• c: 23.482 ± 0.0003 Å
• α: 90°
• β: 106.632 ± 0.0008°
• γ: 90°
• Cell volume: 3531.02 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No