Information card for entry 7703965

Structure parameters

• Formula: C56 H110 N6 O30 Ti9
• Calculated formula: C56 H110 N6 O30 Ti9
• SMILES: [Ti]12345([O]=C6O[Ti]78([O]3[Ti]3([O]2[Ti]29%10%11[O]%12[Ti]%13%14%15%16([O]=C(O[Ti]%17%18([O]9%13)(O[Ti]([O]12)(O[N]4=C(C(=[N]5O8)C)C)(O[N]%10=C(C(=[N]%11O[Ti]%12(O3)(OC(C)C)O[N]%15=C(C(=[N]%16O[Ti]([O]%14%17)([O]%18C(C)C)(OC(C)C)OC(C)C)C)C)C)C)OC(C)C)OC(C)C)c1c6cccc1)OC(C)C)([O]7C(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: 17.0355 ± 0.0004 Å
• b: 19.0161 ± 0.0007 Å
• c: 52.224 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16917.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1392
• Residual factor for significantly intense reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.2903
• Weighted residual factors for all reflections included in the refinement: 0.3093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No