Information card for entry 7115319

Structure parameters

• Formula: C12 H17 B O2 Se
• Calculated formula: C12 H17 B O2 Se
• SMILES: [Se](B1OC(C(O1)(C)C)(C)C)c1ccccc1
• Title of publication: Face to face activation of a phenylselenium borane with alpha,beta-unsaturated carbonyl substrates: facile synthesis of C-Se bonds
• Authors of publication: Xavier Sanz; Christopher M. Vogels; Andreas Decken; Carles Bo; Stephen A. Westcott; Elena Fernandez
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8420
• a: 12.6814 ± 0.0012 Å
• b: 13.1877 ± 0.0013 Å
• c: 16.1788 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2705.7 ± 0.5 ų
• Cell temperature: 213 ± 1 K
• Ambient diffraction temperature: 213 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No