Information card for entry 7712174

Structure parameters

• Formula: C84 H72 Cu4 O16 Ti4
• Calculated formula: C84 H72 Cu4 O16 Ti4
• SMILES: [Cu]123[O]45[Ti]6789Oc%10c%11c%12c(O[Ti]%13%14%154Oc4c%16c%17c%18O[Ti]%19%20%21%22[O]6%13[Cu]([cH]%10cc(c%11)C)([cH]6cc(cc(c6O%20)c6c(O7)[cH]([Cu]7%10[O]9%21[Ti]9%115(Oc5c(cc(c[cH]75)C)c5c(O8)[cH]3cc(c5)C)Oc3c(c5c(O%15)[cH]([Cu]([O]%14%19%11)([cH]%18cc(c%17)C)[cH]7c(c(cc(c7)C)c7c(O%22)[cH]%10cc(c7)C)O9)cc(c5)C)cc(c[cH]13)C)cc(c6)C)C)[cH]4cc(c%16)C)[cH]2cc(c%12)C
• 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: 14.9176 ± 0.0006 Å
• b: 15.1046 ± 0.0005 Å
• c: 18.7494 ± 0.0006 Å
• α: 71.491 ± 0.003°
• β: 74.871 ± 0.003°
• γ: 60.432 ± 0.004°
• Cell volume: 3456.5 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2232
• Weighted residual factors for all reflections included in the refinement: 0.2363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No