Information card for entry 7023840

Structure parameters

• Formula: C41 H62 Al Li O3 Ti3
• Calculated formula: C41 H62 Al Li O3 Ti3
• SMILES: C12[Ti]34567([c]8([c]3([c]4([c]5([c]68C)C)C)C)C)[O]3[Li]45[CH3][Al](C)(C)[O]7[Ti]67892([c]2([c]6([c]8([c]9([c]72C)C)C)C)C)O[Ti]267813([c]1([c]2([c]6([c]8([c]71C)C)C)C)C)[C]15C=CC(=C[CH]4=1)C
• Title of publication: Contact and solvent-separated ion pair aluminium "ate" complexes on a titanium oxide molecular model.
• Authors of publication: Hernán-Gómez, Alberto; Martín, Avelino; Mena, Miguel; Santamaría, Cristina
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 5076 - 5084
• a: 10.3218 ± 0.0007 Å
• b: 11.081 ± 0.003 Å
• c: 19.5946 ± 0.0012 Å
• α: 88.662 ± 0.01°
• β: 84.202 ± 0.005°
• γ: 67.896 ± 0.012°
• Cell volume: 2065.5 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No