Information card for entry 1540191

Structure parameters

• Formula: C74 H98 Mg2 N6 O2
• Calculated formula: C74 H98 Mg2 N6 O2
• SMILES: [Mg]12([N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)[N](=Cc1ccc(OC)cc1)[Mg]1([N]2=Cc2ccc(OC)cc2)N(C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(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: 22.747 ± 0.0002 Å
• b: 13.264 ± 0.0001 Å
• c: 24.917 ± 0.0002 Å
• α: 90°
• β: 115.512 ± 0.001°
• γ: 90°
• Cell volume: 6784.83 ± 0.11 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: 0.1025
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No