Information card for entry 7703963

Structure parameters

• Formula: C62 H110 N6 O30 Ti9
• Calculated formula: C62 H110 N6 O30 Ti9
• SMILES: [Ti]12345(OC(C)C)[O]6[Ti]78(OC(C)C)(OC(C)C)[O]([Ti]96(O[Ti]6%10(OC(C)C)O[N]%11=C(C(=[N]%12[Ti]%13%14%15%11([O]%11[Ti](OC(C)C)([O]([Ti]%16%11(O[Ti]%11(O[N]4=C(C(=[N]5O8)C)C)(OC(C)C)O[N]4[Ti]([O]6%14)([O]29)([O]3%11)([O]%15%16)[N](O%10)=C(C=4C)C)OC(C)C)C(C)C)(OC(C)C)([O]=C(O%13)c2c(cccc2)c2ccccc2C(=[O]1)O7)O%12)OC(C)C)C)C)OC(C)C)C(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: 13.6676 ± 0.0002 Å
• b: 25.0164 ± 0.0004 Å
• c: 25.7877 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8817.2 ± 0.2 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: 0.0561
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No