Information card for entry 1551219

Structure parameters

• Formula: C111 H220 N4 O57 Ti16
• Calculated formula: C108 H204 N4 O56 Ti16
• SMILES: C(C)(C)O[Ti]123(OC(C)C)O[N]4=C(C)C(C)=[N]5O[Ti]6(OC(C)C)(OC(C)C)[O]7[Ti]8945(OC(C)C)[O]2[Ti]24([O]1C(C)C)(OC(C)C)[O](C(C)C)[Ti]15(OC(C)C)[O]4C(=[O]3)c3cc4c(cc3O1)C1[O]3[Ti]%10%11%12(OC(C)C)[O]%13[Ti]%14%15%16(OC(C)C)[O]%17C%18c%19cc%20c(C(=[O]8)[O]8[Ti]%217([O]92)(OC(C)C)[O]6[Ti](OC(C)C)(OC(C)C)[O](C(C)C)[Ti]8([O]%212)(OC(C)C)(O%20)O5)cc%19O[Ti]%17(OC(C)C)([O]%15C(C)C)O[Ti]3(OC(C)C)(O4)[O](C(C)C)[Ti](OC(C)C)(OC(C)C)([O]%112)[O]%12[Ti]2(OC(C)C)(OC(C)C)[O]%10[Ti]78%13(OC(C)C)([O]=1)[N](=C(C(=[N]7O2)C)C)O[Ti]([O]=%18)(OC(C)C)(OC(C)C)([O]%16C(C)C)[O]%148
• 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: 15.4097 ± 0.0007 Å
• b: 15.8879 ± 0.0006 Å
• c: 17.9294 ± 0.0007 Å
• α: 109.617 ± 0.003°
• β: 96.107 ± 0.003°
• γ: 95.889 ± 0.003°
• Cell volume: 4066.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1695
• Residual factor for significantly intense reflections: 0.1228
• Weighted residual factors for significantly intense reflections: 0.3639
• Weighted residual factors for all reflections included in the refinement: 0.419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No