Information card for entry 4306433

Structure parameters

• Common name: 4a
• Formula: C30 H70 Cl2 O12 Ti4
• Calculated formula: C30 H70 Cl2 O12 Ti4
• SMILES: C(O[Ti]12(OC(C)C)[O](C(C)C)[Ti]([O]1[Ti]1(OC(C)C)(OC(C)C)[O](C(C)C)[Ti]([O]21)(OC(C)C)(OC(C)C)Cl)(OC(C)C)(OC(C)C)Cl)(C)C
• Title of publication: Stepwise Modification of Titanium Alkoxy Chloride Compounds by Pyridine Carbinol
• Authors of publication: Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez; Robin M. Sewell; Todd M. Alam; Sarah K. McIntyre
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10708 - 10717
• a: 9.962 ± 0.002 Å
• b: 18.965 ± 0.004 Å
• c: 12.661 ± 0.003 Å
• α: 90°
• β: 102.177 ± 0.004°
• γ: 90°
• Cell volume: 2338.2 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No