Information card for entry 1551288

Structure parameters

• Chemical name: [TiO(OiPr)(Ph2PO2)]4
• Formula: C67 H76 O16 P4 Ti4
• Calculated formula: C67 H76 O16 P4 Ti4
• SMILES: c1(ccccc1)P1(=[O][Ti]234([O]5[Ti]678([O]9[Ti]([O]2[Ti]59(OC(C)C)(OP(=[O]7)(c2ccccc2)c2ccccc2)[O]=P(c2ccccc2)(c2ccccc2)O4)([O]36)(OC(C)C)(O1)OP(=[O]8)(c1ccccc1)c1ccccc1)OC(C)C)OC(C)C)c1ccccc1.c1ccc(cc1)C
• Title of publication: Photo-redox reactivity of titanium-oxo clusters: mechanistic insight into a two-electron intramolecular process, and structural characterisation of mixed-valent Ti(III)/Ti(IV) products
• Authors of publication: Kraemer, Tobias; Tuna, Floriana; Pike, Sebastian D.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 12.5978 ± 0.0002 Å
• b: 16.2766 ± 0.0003 Å
• c: 33.9865 ± 0.0005 Å
• α: 90°
• β: 97.2246 ± 0.0008°
• γ: 90°
• Cell volume: 6913.6 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.1117
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No