Information card for entry 1514441

Structure parameters

• Formula: C80 H110 Mg2 N8
• Calculated formula: C80 H110 Mg2 N8
• Title of publication: Isomeric and chemical consequences of the direct magnesiation of 1,3-benzoazoles using β-diketiminate-stabilized magnesium bases
• Authors of publication: Baillie, Sharon E.; Blair, Victoria L.; Bradley, Tyne D.; Clegg, William; Cowan, Jemma; Harrington, Ross W.; Hernán-Gómez, Alberto; Kennedy, Alan R.; Livingstone, Zoe; Hevia, Eva
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1895
• a: 12.703 ± 0.003 Å
• b: 21.654 ± 0.005 Å
• c: 13.282 ± 0.003 Å
• α: 90°
• β: 90.01 ± 0.02°
• γ: 90°
• Cell volume: 3653.5 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.2566
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No