Information card for entry 1551154

Structure parameters

• Formula: C46 H68 B Mg N3 O2
• Calculated formula: C46 H68 B Mg N3 O2
• SMILES: [Mg]12([O]3C(C(OB3N(C2c2ccccc2)CCCC)(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: 20.5267 ± 0.0001 Å
• b: 19.7717 ± 0.0001 Å
• c: 21.7073 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8809.86 ± 0.07 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.048
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No