Information card for entry 4327019

Structure parameters

• Formula: C53 H80 Al Li O4 Ti3
• Calculated formula: C53 H80 Al Li O4 Ti3
• SMILES: C12(C)[Ti]34567([c]8([c]3([c]4([c]5([c]68C)C)C)C)C)[O]3[Li]4([O](c5c(cccc5C)C)[Al](CC)(CC)CC)[O]7[Ti]56781([c]1([c]5([c]7([c]6([c]81C)C)C)C)C)[O]4[Ti]145623[c]2([c]1([c]4([c]5([c]62C)C)C)C)C.c1(ccccc1)C
• Title of publication: Lithium Aluminates on a Molecular Titanium Oxide
• Authors of publication: Alberto Hernán-Gómez; Avelino Martín; Miguel Mena; Cristina Santamaría
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11856 - 11858
• a: 11.6864 ± 0.001 Å
• b: 13.2034 ± 0.0016 Å
• c: 17.5295 ± 0.0016 Å
• α: 91.553 ± 0.007°
• β: 103.086 ± 0.008°
• γ: 97.723 ± 0.011°
• Cell volume: 2606 ± 0.5 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: 0.1193
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No