Information card for entry 1545370

Structure parameters

• Formula: C25 H43 B2 N O5
• Calculated formula: C25 H43 B2 N O5
• SMILES: O1C(C)(C)C(OB1N(COB1OC(C)(C(O1)(C)C)C)c1c(cccc1C(C)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: 10.0273 ± 0.0004 Å
• b: 12.4499 ± 0.0007 Å
• c: 21.5324 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2688.1 ± 0.2 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No