Information card for entry 1551155

Structure parameters

• Formula: C48 H64 B Mg N3 O2
• Calculated formula: C48 H64 B Mg N3 O2
• SMILES: [Mg]12([O]3C(C(OB3C(N2c2ccccc2)c2ccccc2)(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: Snapshots of Magnesium-Centred Diborane Heterolysis by an Outer Sphere SN2 Process
• Authors of publication: Pecharman, Anne-Frederique; Hill, Michael; McMullon, Grace; McMullin, Claire; Mahon, Mary F.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.8747 ± 0.0005 Å
• b: 20.2674 ± 0.0006 Å
• c: 18.1008 ± 0.0007 Å
• α: 90°
• β: 90.243 ± 0.004°
• γ: 90°
• Cell volume: 4356.3 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0919
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No