Information card for entry 7116996

Structure parameters

• Formula: C13 H24 B10 O2
• Calculated formula: C13 H24 B10 O2
• SMILES: O=C(OCC)c1ccc(cc1)[B]1234[BH]567[C]89%10([C]%11%12%13(C)[BH]%1458[BH]58%12[BH]27%14[BH]248[BH]473[BH]169[BH]%10%114[BH]%13527)C
• Title of publication: Palladium catalyzed selective mono-arylation of o-carboranes via B-H activation
• Authors of publication: Ke Cao; Yawen Huang; Junxiao Yang; Ji Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7257
• a: 7.0474 ± 0.0004 Å
• b: 19.9445 ± 0.0012 Å
• c: 13.4339 ± 0.0006 Å
• α: 90°
• β: 94.295 ± 0.005°
• γ: 90°
• Cell volume: 1882.92 ± 0.18 ų
• Cell temperature: 294.29 ± 0.1 K
• Ambient diffraction temperature: 294.29 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1343
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.3002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No