Information card for entry 7712173

Structure parameters

• Formula: C82 H66 Cu N5 O16 Ti4
• Calculated formula: C82 H65.9994 Cu N5 O16 Ti4
• Title of publication: Cu₄Ti₄-oxo clusters functionalized by <i>in situ</i> - generated 2,2'-biphenolate ligands from the oxidative coupling of phenols.
• Authors of publication: Liu, Xiao-Xue; Wang, Zi-Rui; Chen, Guang-Hui; Li, Qiao-Hong; Tao, Jun; Zhang, Lei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1857 - 1860
• a: 13.0524 ± 0.0001 Å
• b: 13.0524 ± 0.0001 Å
• c: 24.5902 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3628.05 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 158
• Hermann-Mauguin space group symbol: P 3 c 1
• Hall space group symbol: P 3 -2"c
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No