Information card for entry 1514440

Structure parameters

• Formula: C48 H60 Mg N4 O1.25 S2
• Calculated formula: C48 H60 Mg N4 O1.25 S2
• 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: 18.964 ± 0.005 Å
• b: 12.505 ± 0.003 Å
• c: 38.624 ± 0.01 Å
• α: 90°
• β: 96.385 ± 0.003°
• γ: 90°
• Cell volume: 9103 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1026
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No