Information card for entry 1551220

Structure parameters

• Formula: C196 H358 N12 O72 Ti20
• Calculated formula: C196 N12 O72 Ti20
• SMILES: CC(C)O[Ti]12(OC(C)C)[O]3[Ti]4567(OC(C)C)[N](O1)=C(C)C(C)=[N]5O[Ti]1(OC(C)C)(OC(C)C)[O]7[Ti](OC(C)C)(OC(C)C)([O]1C(C)C)[O]4[Ti]3(OC(C)C)(OC(C)C)([O]2C(C)C)[O]=C(O6)c1ccc(cc1)C1=c2nc(cc2)C(=c2[nH]c(cc2)=C(c2nc(cc2)=C(c2[nH]c1cc2)c1ccc(cc1)C1=[O][Ti]2345(OC(C)C)[N]6=C(C)C(C)=[N]2O[Ti]2(OC(C)C)(OC(C)C)[O]3[Ti](OC(C)C)(OC(C)C)([O]2C(C)C)(O1)[O]4[Ti]1(OC(C)C)(OC(C)C)[O]5[Ti]([O]1C(C)C)(O6)(OC(C)C)OC(C)C)c1ccc(cc1)C1=[O][Ti]2345(OC(C)C)[N]6=C(C)C(C)=[N]2O[Ti]2(OC(C)C)(OC(C)C)[O]3[Ti](OC(C)C)(OC(C)C)([O]2C(C)C)[O]4[Ti]2(O1)(OC(C)C)(OC(C)C)[O]5[Ti](O6)([O]2C(C)C)(OC(C)C)OC(C)C)c1ccc(cc1)C1=[O][Ti]2345(OC(C)C)[N]6=C(C)C(C)=[N]2O[Ti]2(OC(C)C)(OC(C)C)[O]3[Ti](OC(C)C)(OC(C)C)([O]2C(C)C)(O1)[O]4[Ti]2(OC(C)C)(OC(C)C)[O]5[Ti]([O]2C(C)C)(O6)(OC(C)C)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: 22.1405 ± 0.0013 Å
• b: 26.715 ± 0.001 Å
• c: 25.288 ± 0.003 Å
• α: 90°
• β: 120.487 ± 0.005°
• γ: 90°
• Cell volume: 12889.5 ± 1.9 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: 0.287
• Residual factor for significantly intense reflections: 0.149
• Weighted residual factors for significantly intense reflections: 0.3694
• Weighted residual factors for all reflections included in the refinement: 0.4859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No