Information card for entry 1568067

Structure parameters

• Chemical name: Ti6O6(OiPr)4(pyridine)(O2)(O2CCMe3)6
• Formula: C47.57 H88.14 Cl1.14 N O24 Ti6
• Calculated formula: C47.568 H88.136 Cl1.136 N 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: 14.4104 ± 0.0003 Å
• b: 20.6054 ± 0.0007 Å
• c: 24.3253 ± 0.0006 Å
• α: 90°
• β: 97.146 ± 0.002°
• γ: 90°
• Cell volume: 7166.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections: 0.2815
• Weighted residual factors for significantly intense reflections: 0.26
• Weighted residual factors for all reflections included in the refinement: 0.2815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0047
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No