Information card for entry 7703966

Structure parameters

• Formula: C56 H106 N6 O30 Ti9
• Calculated formula: C56 H106 N6 O30 Ti9
• SMILES: [Ti]12345[O]6[Ti]789%10([O]=C%11O[Ti]%12%13([O]27)([O]8[Ti]([O]%12C(C)C)(O[N]%10=C(C(=[N]9O[Ti]26(OC(C)C)O[Ti]67([O]3[Ti]389%10([O]=C(O[Ti]([O]68)(O[N]9=C(C(=[N]%10O[Ti]([O]13)(O%13)(O[N]5=C(C(=[N]4O2)C)C)OC(C)C)C)C)([O]7C(C)C)(OC(C)C)OC(C)C)c1c%11cccc1)OC(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: 16.191 ± 0.012 Å
• b: 16.55 ± 0.012 Å
• c: 18.984 ± 0.012 Å
• α: 93.273 ± 0.01°
• β: 95.531 ± 0.006°
• γ: 119.23 ± 0.009°
• Cell volume: 4387 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.2927
• Weighted residual factors for all reflections included in the refinement: 0.3141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No