Information card for entry 4327307

Structure parameters

• Formula: C32 H68 O16 Ti3
• Calculated formula: C32 H68 O16 Ti3
• SMILES: [Ti]123(O[C@@H]([C@H](O)C)C)(O[C@H](C)[C@H](O1)C)O[C@@H]([C@H]([O]3[Ti]134([O]2[C@@H]([C@H](O1)C)C)O[C@@H]([C@H]([O]3[Ti]12([O]4[C@@H]([C@H](O1)C)C)(O[C@@H]([C@H](O2)C)C)O[C@@H]([C@H](O)C)C)C)C)C)C
• Title of publication: Air-Stable Titanium Alkoxide Based Metal-Organic Framework as an Initiator for Ring-Opening Polymerization of Cyclic Esters
• Authors of publication: Christopher J. Chuck; Matthew G. Davidson; Matthew D. Jones; Gabriele Kociok-Köhn; Matthew D. Lunn; Stephen Wu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Pages of publication: 6595 - 6597
• a: 9.149 ± 0.0001 Å
• b: 16.139 ± 0.0001 Å
• c: 29.014 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4284.08 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No