Information card for entry 1551287

Structure parameters

• Chemical name: Ti4O4OiPr2(Cy2PO2)5
• Formula: C36 H69 O8 P2.5 Ti2
• Calculated formula: C36 H69 O8 P2.5 Ti2
• 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: 25.1958 ± 0.0004 Å
• b: 17.3647 ± 0.0003 Å
• c: 22.5546 ± 0.0003 Å
• α: 90°
• β: 123.956 ± 0.0008°
• γ: 90°
• Cell volume: 8185.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections: 0.1851
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8883
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No