Information card for entry 7712172

Structure parameters

• Formula: C105 H81 Cu4 O21.5 Ti4
• Calculated formula: C96 H72 Cu4 O20 Ti4
• SMILES: [Cu]123[O]45[Ti]6789[O]%10%11[Cu]%12%13[cH]%14c(c(c%15c(O[Ti]%16%175%10[O]5%10[Cu]%18%19[cH]%20c%21c(c%22c%23O[Ti]%24%11%10([O]%106[Cu]([cH]%23ccc%22)([cH]6c(c(c%11c(O8)[cH]2ccc%11)ccc6)O[Ti]45%10(O%21)Oc2c(c4c(O%16)[cH]%18ccc4)ccc[cH]12)[cH]1c(c(c2c(O%24)[cH]%12ccc2)ccc1)O9)Oc1c(c2c(O%17)[cH]%13ccc2)ccc[cH]%191)ccc%20)[cH]3ccc%15)ccc%14)O7.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
• 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: 15.0478 ± 0.0002 Å
• b: 27.1305 ± 0.0002 Å
• c: 21.1066 ± 0.0002 Å
• α: 90°
• β: 92.806 ± 0.001°
• γ: 90°
• Cell volume: 8606.53 ± 0.15 ų
• Cell temperature: 100 ± 0.18 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No