Information card for entry 7119397

Structure parameters

• Formula: C73 H96 Mg2 N8
• Calculated formula: C73 H96 Mg2 N8
• Title of publication: Regioselective magnesiation of N-heterocyclic molecules: securing insecure cyclic anions by a β-diketiminate-magnesium clamp.
• Authors of publication: Davin, Laia; McLellan, Ross; Hernán-Gómez, Alberto; Clegg, William; Kennedy, Alan R.; Mertens, Maria; Stepek, Iain A.; Hevia, Eva
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 3653 - 3656
• a: 10.7648 ± 0.0008 Å
• b: 12.8654 ± 0.0011 Å
• c: 13.4034 ± 0.0012 Å
• α: 96.729 ± 0.007°
• β: 109.851 ± 0.008°
• γ: 103.994 ± 0.007°
• Cell volume: 1653.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2137
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No