Information card for entry 4069661

Structure parameters

• Formula: C44 H94 Al2 Ca2 O10
• Calculated formula: C44 H94 Al2 Ca2 O10
• SMILES: [Ca]1([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)[O](C=C)[Ca]([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)[O]1C=C.[Al](C)(C)(C)C.[Al](C)(C)(C)C
• Title of publication: Alkaline-Earth Metal Alkylaluminate Chemistry Revisited
• Authors of publication: Michel, Olaf; Meermann, Christian; Törnroos, Karl W.; Anwander, Reiner
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 4783
• a: 8.8759 ± 0.0009 Å
• b: 12.5718 ± 0.0013 Å
• c: 12.6784 ± 0.0013 Å
• α: 107.515 ± 0.002°
• β: 90.132 ± 0.002°
• γ: 97.781 ± 0.002°
• Cell volume: 1335.3 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1999
• Residual factor for significantly intense reflections: 0.15
• Weighted residual factors for significantly intense reflections: 0.3453
• Weighted residual factors for all reflections included in the refinement: 0.3705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No