Information card for entry 1551153

Structure parameters

• Formula: C54 H68 B Mg N3 O2
• Calculated formula: C54 H68 B Mg N3 O2
• SMILES: CC1=[N](c2c(C(C)C)cccc2C(C)C)[Mg]2(N(C(=C1)C)c1c(cccc1C(C)C)C(C)C)[N](=C(c1ccccc1)[B]1([O]2C(C)(C)C(C)(C)O1)c1ccccc1)c1ccccc1
• 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: 12.10496 ± 0.00012 Å
• b: 22.2539 ± 0.0002 Å
• c: 18.11019 ± 0.00016 Å
• α: 90°
• β: 98.9416 ± 0.0009°
• γ: 90°
• Cell volume: 4819.28 ± 0.08 ų
• Cell temperature: 149.9 ± 0.3 K
• Ambient diffraction temperature: 149.9 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No