Information card for entry 1551289

Structure parameters

• Chemical name: Ti3(OiPr)7(Ph2PO2)5
• Formula: C81 H99 O17 P5 Ti3
• Calculated formula: C81 H99 O17 P5 Ti3
• SMILES: c1(ccccc1)P1(=[O][Ti](OP(=[O][Ti]23(O1)(OP(=[O][Ti]([O]=P(O2)(c1ccccc1)c1ccccc1)(OC(C)C)(OC(C)C)(OC(C)C)OP(=[O]3)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)C)(c1ccccc1)c1ccccc1)(OC(C)C)(OC(C)C)OC(C)C)c1ccccc1
• 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: 12.4678 ± 0.0003 Å
• b: 17.6542 ± 0.0005 Å
• c: 20.1669 ± 0.0005 Å
• α: 95.091 ± 0.0017°
• β: 101.46 ± 0.0017°
• γ: 103.312 ± 0.0017°
• Cell volume: 4191.23 ± 0.19 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections: 0.1651
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No