Information card for entry 7023841

Structure parameters

• Formula: C58 H75 Al Li N O3 Ti3
• Calculated formula: C58 H75 Al Li N O3 Ti3
• SMILES: C12(C)[Ti]34567([c]8([c]3([c]4([c]5([c]68C)C)C)C)C)[O]3[Li]4([N](C)(C)[Al](c5ccccc5)(c5ccccc5)c5ccccc5)[O]7[Ti]56781([c]1([c]8([c]5([c]6([c]71C)C)C)C)C)[O]4[Ti]145623[c]2([c]6([c]5([c]4([c]12C)C)C)C)C.c1ccccc1
• 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: 10.979 ± 0.002 Å
• b: 13.828 ± 0.002 Å
• c: 20.427 ± 0.003 Å
• α: 71.85 ± 0.01°
• β: 89.76 ± 0.02°
• γ: 68.07 ± 0.02°
• Cell volume: 2711.4 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1531
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No