Information card for entry 1551221

Structure parameters

• Formula: C86 H174 N4 O38 S2 Ti10
• Calculated formula: C86 H167 N4 O38 S2 Ti10
• SMILES: [Ti]12([O]=S(O[Ti](ON=C(C(=[N]2O[Ti](O[Ti](O[Ti](O1)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(OC(C)C)(OC(C)C)OC(C)C)C)C)(OC(C)C)(OC(C)C)OC(C)C)(=O)c1ccc(c2ccc(S3(=[O][Ti](O[N]4[Ti](O[Ti](O[Ti](O[Ti](OC(C)C)(ON=C(C=4C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(O3)OC(C)C)(OC(C)C)(OC(C)C)OC(C)C)=O)cc2)cc1)OC(C)C
• 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: 13.1346 ± 0.0004 Å
• b: 23.0388 ± 0.001 Å
• c: 24.02 ± 0.0011 Å
• α: 63.957 ± 0.004°
• β: 78.283 ± 0.003°
• γ: 82.357 ± 0.003°
• Cell volume: 6386.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2051
• Residual factor for significantly intense reflections: 0.1219
• Weighted residual factors for significantly intense reflections: 0.3269
• Weighted residual factors for all reflections included in the refinement: 0.4041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No