Information card for entry 7107622

Structure parameters

• Formula: C61 H75 B Mg N2 O4
• Calculated formula: C61 H75 B Mg N2 O4
• SMILES: [Mg]12([O](C(c3ccccc3)c3ccccc3)[B]3([O]2C(C)(C)C(O3)(C)C)OC(c2ccccc2)c2ccccc2)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 hydroboration of aldehydes and ketones
• Authors of publication: Merle Arrowsmith; Terrance J. Hadlington; Michael S. Hill; Gabriele Kociok-Kohn
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4567
• a: 19.2649 ± 0.0002 Å
• b: 20.4622 ± 0.0003 Å
• c: 26.949 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10623.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No