Information card for entry 1551216

Structure parameters

• Formula: C86 H172 N4 O36 Ti10
• Calculated formula: C86 H170 N4 O36 Ti10
• SMILES: [Ti]12(OC(C)C)[O]=C(O[Ti](O[Ti](O[Ti](OC(C)C)(ON=C(C(=[N]2O[Ti](OC(C)C)(O1)(OC(C)C)OC(C)C)C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)c1cc2c(cc(C3=[O][Ti]4(O[Ti](OC(C)C)(O[N]4=C(C)C(=NO[Ti](O[Ti](O[Ti](O3)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(OC(C)C)(OC(C)C)OC(C)C)C)(OC(C)C)OC(C)C)OC(C)C)cc2)cc1
• Title of publication: Ligand-directed assembly engineering of trapezoidal {Ti₅} building blocks stabilized by dimethylglyoxime.
• Authors of publication: Ding, Qing-Rong; Xu, Gui-Lan; Zhang, Lei; Zhang, Jian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 27
• Pages of publication: 9916 - 9919
• a: 19.4857 ± 0.0004 Å
• b: 26.4883 ± 0.0007 Å
• c: 22.5872 ± 0.0005 Å
• α: 90°
• β: 94.059 ± 0.002°
• γ: 90°
• Cell volume: 11629 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No