Information card for entry 1545365

Structure parameters

• Formula: C55 H80 B Mg N3 O3
• Calculated formula: C55 H80 B Mg N3 O3
• 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: 9.17488 ± 0.00014 Å
• b: 19.0562 ± 0.0003 Å
• c: 30.0078 ± 0.0006 Å
• α: 90°
• β: 93.281 ± 0.0017°
• γ: 90°
• Cell volume: 5237.91 ± 0.16 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No