Information card for entry 1540193

Structure parameters

• Formula: C102 H132 B Mg2 N6 O2
• Calculated formula: C102 H132 B Mg2 N6 O2
• SMILES: [Mg]1([O]2C(C)(C)C([O]([Mg]3(N(C(=CC(=[N]3c3c(C(C)C)cccc3C(C)C)C)C)c3c(C(C)C)cccc3C(C)C)[N]#CC(c3ccccc3)c3ccccc3)[BH2]2)(C)C)(N(C(C)=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C)N=C=C(c1ccccc1)c1ccccc1.c1(ccccc1)C.CCCCCC
• 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: 12.3279 ± 0.0005 Å
• b: 30.1877 ± 0.0009 Å
• c: 26.5175 ± 0.0011 Å
• α: 90°
• β: 102.622 ± 0.002°
• γ: 90°
• Cell volume: 9630 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1638
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No