Information card for entry 1576334

Structure parameters

• Formula: C56 H104 O16 P4 Ti4
• Calculated formula: C56 H104 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: 21.9525 ± 0.0018 Å
• b: 15.0452 ± 0.0013 Å
• c: 21.236 ± 0.002 Å
• α: 90°
• β: 110.585 ± 0.01°
• γ: 90°
• Cell volume: 6566 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.194
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections: 0.361
• Weighted residual factors for significantly intense reflections: 0.2741
• Weighted residual factors for all reflections included in the refinement: 0.3226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0748
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No