Information card for entry 7703964

Structure parameters

• Formula: C62 H110 N6 O30 Ti9
• Calculated formula: C62 H110 N6 O30 Ti9
• SMILES: [Ti]12345([O]6[Ti]78(OC(C)C)[O]([Ti]96([O]=C(O1)c1ccccc1c1ccccc1C1=[O][Ti]6%10([O]([Ti]%11%12([O]%13[Ti]%14%15([O]%16[Ti]%17%18%13([O]2[Ti](O[N]5=C(C(=[N]4O9)C)C)(O[N]%18=C(C(=[N]%17O[Ti]%16(O[N]%14=C(C(=[N]%15O%10)C)C)(OC(C)C)O8)C)C)(OC(C)C)O%12)[O]37)([O]6%11)(O1)OC(C)C)OC(C)C)C(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)C(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: 13.4809 ± 0.0005 Å
• b: 24.6175 ± 0.0006 Å
• c: 25.6441 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8510.4 ± 0.4 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 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: 0.0651
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No