Information card for entry 1545368

Structure parameters

• Formula: C22 H37 B2 N O5
• Calculated formula: C22 H37 B2 N O5
• SMILES: O1C(C(OB1N(COB1OC(C(O1)(C)C)(C)C)c1c(cc(cc1C)C)C)(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: 11.549 ± 0.0002 Å
• b: 33.161 ± 0.0006 Å
• c: 13.3198 ± 0.0002 Å
• α: 90°
• β: 105.633 ± 0.001°
• γ: 90°
• Cell volume: 4912.46 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No