Information card for entry 1551284

Structure parameters

• Chemical name: [TiO(OiPr)4-x(py)x(O2PPh2)]4
• Formula: C67.55 H75.45 N0.27 O15.73 P4 Ti4
• Calculated formula: C67.546 H75.454 N0.273 O15.727 P4 Ti4
• SMILES: c1(ccccc1)P1(=[O][Ti]234([O]5[Ti]678([O]9[Ti]([O]2[Ti]59(OC(C)C)([O]=P(c2ccccc2)(c2ccccc2)O7)[O]=P(c2ccccc2)(c2ccccc2)O4)([O]36)(O1)([O]=P(O8)(c1ccccc1)c1ccccc1)OC(C)C)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: 12.6744 ± 0.0003 Å
• b: 16.2433 ± 0.0004 Å
• c: 33.7928 ± 0.0007 Å
• α: 90°
• β: 97.3936 ± 0.0012°
• γ: 90°
• Cell volume: 6899.2 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections: 0.1214
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No