Information card for entry 4064067

Structure parameters

• Formula: C62 H56 Al2 O3
• Calculated formula: C62 H56 Al2 O3
• SMILES: [Al]1([O](c2c(cccc2c2ccccc2)c2ccccc2)[Al](Oc2c(cccc2c2ccccc2)c2ccccc2)(CC)[C]1=CCC)(Oc1c(cccc1c1ccccc1)c1ccccc1)CC
• Title of publication: Revisiting the Aufbau Reaction with Acetylene: Further Insights from Experiment and Theory
• Authors of publication: Karpiniec, Samuel S.; McGuinness, David S.; Gardiner, Michael G.; Yates, Brian F.; Patel, Jim
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1569
• a: 9.961 ± 0.003 Å
• b: 11.907 ± 0.003 Å
• c: 20.919 ± 0.005 Å
• α: 78.717 ± 0.003°
• β: 88.993 ± 0.011°
• γ: 81.797 ± 0.016°
• Cell volume: 2408.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0823
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.775 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No