Information card for entry 1551152

Structure parameters

• Formula: C46 H68 B Mg N3 O2
• Calculated formula: C46 H68 B Mg N3 O2
• SMILES: B12N(C(c3ccccc3)[Mg]3([N](=C(C)C=C(N3c3c(C(C)C)cccc3C(C)C)C)c3c(cccc3C(C)C)C(C)C)[O]1C(C(O2)(C)C)(C)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: 23.0251 ± 0.0003 Å
• b: 18.0591 ± 0.0002 Å
• c: 22.6756 ± 0.0002 Å
• α: 90°
• β: 112.285 ± 0.001°
• γ: 90°
• Cell volume: 8724.55 ± 0.18 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: 0.0685
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1545
• 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