Information card for entry 4072002

Structure parameters

• Formula: C56 H92 Al2 Ca O6
• Calculated formula: C56 H92 Al2 Ca O6
• SMILES: [Al](C)(c1ccccc1)(C)C.[Ca]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.c1(ccccc1)C.[Al](C)(C)(C)c1ccccc1.c1(ccccc1)C
• Title of publication: Synthesis and Properties of Calcium Tetraorganylalanates with [Me4−nAlPhn]−Anions
• Authors of publication: Krieck, Sven; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5052
• a: 12.5891 ± 0.0003 Å
• b: 16.7864 ± 0.0003 Å
• c: 13.8631 ± 0.0003 Å
• α: 90°
• β: 93.245 ± 0.001°
• γ: 90°
• Cell volume: 2924.93 ± 0.11 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• 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: 0.0678
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No