Information card for entry 7023839

Structure parameters

• Formula: C114 H154 Al Li O6 Si Ti6
• Calculated formula: C114 H154 Al Li O6 Si Ti6
• SMILES: C12(C)[Ti]34567([c]8([c]3([c]4([c]5([c]68C)C)C)C)C)[O]3[Li]456([O]7[Ti]789%101([c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)[O]4[Ti]147823[c]2([c]1([c]4([c]7([c]82C)C)C)C)C)[O]1[Ti]23478(C9(C)[Ti]%10%11%12%131([c]1([c]%12([c]%13([c]%10([c]%111C)C)C)C)C)[O]6[Ti]16%10%119([c]9([c]1([c]6([c]%10([c]%119C)C)C)C)C)[O]58)[c]1([c]7([c]4([c]3([c]21C)C)C)C)C.c1(ccccc1)[Al](c1ccccc1)(c1ccccc1)C[Si](C)(C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)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: 13.803 ± 0.002 Å
• b: 27.796 ± 0.009 Å
• c: 14.222 ± 0.001 Å
• α: 90°
• β: 98.392 ± 0.006°
• γ: 90°
• Cell volume: 5398 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1425
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No