Information card for entry 1545369

Structure parameters

• Formula: C19 H30 B N O3
• Calculated formula: C19 H30 B N O3
• SMILES: O=CN(c1c(cccc1C(C)C)C(C)C)B1OC(C(O1)(C)C)(C)C
• Title of publication: Hydrodeoxygenation of isocyanates: snapshots of a magnesium-mediated CO bond cleavage
• Authors of publication: Yang, Yan; Anker, Mathew D.; Fang, Jian; Mahon, Mary F.; Maron, Laurent; Weetman, Catherine; Hill, Michael S.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3529
• a: 9.7577 ± 0.0002 Å
• b: 9.7577 ± 0.0002 Å
• c: 17.8748 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1473.9 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No