Information card for entry 1551157

Structure parameters

• Formula: C57 H75 B Mg N3 O2
• Calculated formula: C57 H75 B Mg N3 O2
• 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: 11.9947 ± 0.0003 Å
• b: 21.8853 ± 0.0005 Å
• c: 19.2733 ± 0.0003 Å
• α: 90°
• β: 98.837 ± 0.002°
• γ: 90°
• Cell volume: 4999.33 ± 0.19 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: 0.0783
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1316
• 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