Information card for entry 1551282

Structure parameters

• Chemical name: [Ti4O4(O2PPh2)6]
• Formula: C72 H60 O16 P6 Ti4
• Calculated formula: C72 H60 O16 P6 Ti4
• 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: 15.0884 ± 0.0005 Å
• b: 15.0884 ± 0.0005 Å
• c: 15.0884 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3435 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0237
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No