Information card for entry 1551286

Structure parameters

• Chemical name: [TiO(OtBu)(O2PPh2)]4
• Formula: C136 H159 O32 P8 Ti8
• Calculated formula: C136 H159 O32 P8 Ti8
• 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: 13.25 ± 0.0003 Å
• b: 16.5507 ± 0.0003 Å
• c: 33.5428 ± 0.001 Å
• α: 96.74 ± 0.002°
• β: 93.665 ± 0.003°
• γ: 102.553 ± 0.002°
• Cell volume: 7100 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1718
• Residual factor for significantly intense reflections: 0.11
• Weighted residual factors for all reflections: 0.3843
• Weighted residual factors for significantly intense reflections: 0.3587
• Weighted residual factors for all reflections included in the refinement: 0.3843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3078
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No