Information card for entry 7106977

Structure parameters

• Formula: C40 H62 Al3 Li3 O9
• Calculated formula: C33 H54 Al3 Li3 O9
• SMILES: [Al]([O]12[Li]34[O]5([Al](C)(C)C)[Li]6([O]7([Al](C)(C)C)[Li]1([O](C)c1c2c([O]3C)ccc1)[O](C)c1cccc([O]6C)c71)[O](C)c1cccc([O]4C)c51)(C)(C)C
• Title of publication: Lewis acid fragmentation of a lithium aryloxide cage: generation of new heterometallic aluminium-lithium species
• Authors of publication: Mayte Munoz; Carmen Urbaneja; Manuel Temprado; Marta E. G. Mosquera; Tomas Cuenca
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 42
• Pages of publication: 11757 - 11759
• a: 9.8598 ± 0.0013 Å
• b: 22.364 ± 0.003 Å
• c: 21.162 ± 0.005 Å
• α: 90°
• β: 99.163 ± 0.014°
• γ: 90°
• Cell volume: 4606.8 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1024
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No