Information card for entry 1545366

Structure parameters

• Formula: C42 H59 Mg N3 O
• Calculated formula: C42 H59 Mg N3 O
• SMILES: [Mg]12(OC=[N]2c2c(cccc2C(C)C)C(C)C)[N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(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: 11.59209 ± 0.00014 Å
• b: 26.2784 ± 0.0003 Å
• c: 12.80407 ± 0.00016 Å
• α: 90°
• β: 91.4753 ± 0.0011°
• γ: 90°
• Cell volume: 3899.1 ± 0.08 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0473
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0952
• 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: No
• Has Fobs: No