Information card for entry 1568068

Structure parameters

• Formula: C59 H100 N2 O22 Ti6
• Calculated formula: C59 H100 N2 O22 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: 14.5668 ± 0.0001 Å
• b: 24.3499 ± 0.0001 Å
• c: 21.7724 ± 0.0001 Å
• α: 90°
• β: 106.66 ± 0.0005°
• γ: 90°
• Cell volume: 7398.48 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections: 0.169
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0227
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No