Information card for entry 1551215

Structure parameters

• Formula: C82 H170 N4 O36 Ti10
• Calculated formula: C82 H168 N4 O36 Ti10
• SMILES: C1(C(C)=[N]2O[Ti]3(OC(C)C)(OC(C)C)[O](C(C)C)[Ti]45([O]3[Ti]362([N]=1O[Ti]1([O]6[Ti]([O]53)([O]1C(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)([O]=C(c1ccc(C2=[O][Ti]35([O](C(C)C)[Ti]6(O[N]7=C(C(C)=[N]8O[Ti]9([O]%10[Ti]78([O]36)([O]5[Ti]%10([O]9C(C)C)(OC(C)C)OC(C)C)(O2)OC(C)C)(OC(C)C)OC(C)C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)cc1)O4)OC(C)C)(OC(C)C)OC(C)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: 10.9245 ± 0.0002 Å
• b: 23.0505 ± 0.0006 Å
• c: 23.9209 ± 0.0006 Å
• α: 90°
• β: 92.241 ± 0.002°
• γ: 90°
• Cell volume: 6019 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.2097
• Weighted residual factors for all reflections included in the refinement: 0.2353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No