Information card for entry 1540192

Structure parameters

• Formula: C40 H64 B Mg N3 O
• Calculated formula: C40 H64 B Mg N3 O2
• SMILES: [Mg]12([N](=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C)[O]1[BH](OC(C)(C)C1(C)C)/[N]2=C/C(C)(C)C
• Title of publication: Magnesium-catalysed nitrile hydroboration
• Authors of publication: Weetman, Catherine; Anker, Mathew D.; Arrowsmith, Merle; Hill, Michael S.; Kociok-Köhn, Gabriele; Liptrot, David J.; Mahon, Mary F.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 628
• a: 13.7058 ± 0.0002 Å
• b: 13.1659 ± 0.0002 Å
• c: 22.9509 ± 0.0003 Å
• α: 90°
• β: 96.1775 ± 0.0006°
• γ: 90°
• Cell volume: 4117.42 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0894
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No