Information card for entry 7712172

Structure parameters

• Formula: C105 H81 Cu4 O21.5 Ti4
• Calculated formula: C96 H72 Cu4 O20 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: 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