Information card for entry 1576337

Structure parameters

• Chemical name: Ti4O4(O2PPh2)4(OCH2CH2CH2CH2CH2O)2
• Formula: C68.5 H72 O16 P4 Ti4
• Calculated formula: C68.5 H72 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: 12.8917 ± 0.0009 Å
• b: 16.379 ± 0.002 Å
• c: 17.2133 ± 0.0012 Å
• α: 93.84 ± 0.02°
• β: 92.043 ± 0.013°
• γ: 109.294 ± 0.009°
• Cell volume: 3416.4 ± 0.6 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: 0.0596
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections: 0.1412
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No