Information card for entry 4087263

Structure parameters

• Formula: C40 H44 Ca N2 O3
• Calculated formula: C40 H44 Ca N2 O3
• Title of publication: s-Block Metal Dibenzoazepinate Complexes: Evidence for Mg‒Alkene Encapsulation
• Authors of publication: Freitag, Benjamin; Elsen, Holger; Pahl, Jürgen; Ballmann, Gerd; Herrera, Alberto; Dorta, Romano; Harder, Sjoerd
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 9
• Pages of publication: 1860
• a: 22.2869 ± 0.0005 Å
• b: 15.1455 ± 0.0002 Å
• c: 22.4287 ± 0.0005 Å
• α: 90°
• β: 118.294 ± 0.003°
• γ: 90°
• Cell volume: 6666.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No