Information card for entry 1576333

Structure parameters

• Chemical name: Ti4O4(O2PCy2)4(OCH2CH2O)2
• Formula: C55.5 H102 O16 P4 Ti4
• Calculated formula: C55.5 H102 O16 P4 Ti4
• Title of publication: Switching on photoreactivity in Ti4-oxo clusters by increasing the size of 1,n-alkane diolate bridging ligands
• Authors of publication: Chikara, Ashwani; Veale, Alexander R.; Brown, Stephen E.; Woolley, Jack M.; De Proft, Frank; Pike, Sebastian D.
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 10.949 ± 0.0003 Å
• b: 16.7276 ± 0.0006 Å
• c: 19.3212 ± 0.0008 Å
• α: 71.619 ± 0.004°
• β: 79.491 ± 0.003°
• γ: 73.873 ± 0.003°
• Cell volume: 3208.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1519
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections: 0.2966
• Weighted residual factors for significantly intense reflections: 0.2335
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9665
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No