Information card for entry 1568063

Structure parameters

• Formula: C55 H104 O24 Ti6
• Calculated formula: C54.9999 H104 O24 Ti6
• Title of publication: Photoactivation of titanium-oxo cluster [Ti₆O₆(OR)₆(O₂C ^<i>t</i> Bu)₆]: mechanism, photoactivated structures, and onward reactivity with O₂ to a peroxide complex.
• Authors of publication: Brown, Stephen E.; Mantaloufa, Ioanna; Andrews, Ryan T.; Barnes, Thomas J.; Lees, Martin R.; De Proft, Frank; Cunha, Ana V.; Pike, Sebastian D.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 675 - 683
• a: 15.496 ± 0.0001 Å
• b: 15.496 ± 0.0001 Å
• c: 53.7557 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11178.8 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections: 0.3993
• Weighted residual factors for significantly intense reflections: 0.3932
• Weighted residual factors for all reflections included in the refinement: 0.394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.9014
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No