Information card for entry 7703962

Structure parameters

• Formula: C62 H110 N6 O30 Ti9
• Calculated formula: C62 H109 N6 O30 Ti9
• SMILES: [Ti]12345([O]6[Ti]789%10[O]%11[Ti]%12%13%14%15([O]%16[Ti]%17([O]8%13)(O[Ti]86(O[N]%10=C(C(=[N]9O[Ti]6%11(O[N]%14=C(C(=[N]%15O[Ti]%16(OC(C)C)([O]%17C(C)C)([O]=C(O%12)c9c(c%10c(C(O3)=[O][Ti]3([O]1[Ti]([O]27)(O6)(OC(C)C)[O]3C(C)C)(OC(C)C)(OC(C)C)O[N]5=C(C(=[N]4O8)C)C)cccc%10)cccc9)OC(C)C)C)C)OC(C)C)C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C
• Title of publication: Synergistic ligand effect for the construction of titanium-oxo clusters with planar chirality and high solution stability.
• Authors of publication: Ding, Qing-Rong; Xu, Gui-Lan; Zhang, Jian; Zhang, Lei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 13
• Pages of publication: 4030 - 4033
• a: 13.686 ± 0.002 Å
• b: 25.029 ± 0.004 Å
• c: 25.781 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8831 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No