Information card for entry 7106976

Structure parameters

• Formula: C48 H54 Li6 O18
• Calculated formula: C48 H54 Li6 O18
• SMILES: [Li]123[O]45[Li]67([O]89[Li]%10%11([O]1(c1c(OC)cccc1[O]%10C)[Li]1%10%12[O]%13%11[Li]9([O]97[Li]75([O]31c1c([O]7C)cccc1[O]%12C)[O](c1c9c(OC)ccc1)C)[O](c1c%13c([O]%10C)ccc1)C)[O](c1c8c([O]6C)ccc1)C)[O](c1c4c([O]2C)ccc1)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: 12.0342 ± 0.0009 Å
• b: 16.482 ± 0.003 Å
• c: 12.6028 ± 0.0016 Å
• α: 90°
• β: 111.669 ± 0.013°
• γ: 90°
• Cell volume: 2323.1 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No