Information card for entry 1551158

Structure parameters

• Formula: C48 H64 B Mg N3 O2
• Calculated formula: C48 H64 B Mg N3 O2
• SMILES: [Mg]12([O]3C(C(OB3N(c3ccccc3)C2c2ccccc2)(C)C)(C)C)N(C(C)=CC(=[N]1c1c(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: 11.0413 ± 0.0008 Å
• b: 11.5237 ± 0.0007 Å
• c: 17.5561 ± 0.0011 Å
• α: 82.531 ± 0.005°
• β: 82.771 ± 0.006°
• γ: 84.24 ± 0.005°
• Cell volume: 2189.2 ± 0.3 ų
• Cell temperature: 149.9 ± 0.4 K
• Ambient diffraction temperature: 149.9 ± 0.4 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No