Information card for entry 7044560

Structure parameters

• Formula: C120 H158 O44 Ti10
• Calculated formula: C120 H164 O44 Ti10
• SMILES: c1ccc2ccc3c(c2c1)O[Ti]12(OC(C)C)(OC(C)C)[O]4C3=[O][Ti]356([O](C(C)C)[Ti]74([O]=C(O1)c1ccc(cc1)C1=[O][Ti]489([O]%10[Ti]%11%12%13([O]%14C(=[O][Ti]%10([O]%13C(C)C)(OC(C)C)(O4)[O]=C4c%10c(c%13ccccc%13cc%10)O[Ti]([O]8C(C)C)([O]94)(OC(C)C)(O1)OC(C)C)c1ccc4ccccc4c1O[Ti]%14(OC(C)C)(OC(C)C)([O]=C(O%11)c1ccc(cc1)C1=[O][Ti]4([O]37)(OC(C)C)(O5)[O](C(C)C)[Ti]3([O]4C(=[O]6)c4ccc5c(c4O3)cccc5)(OC(C)C)(O1)OC(C)C)[O]%12C(C)C)OC(C)C)OC(C)C)([O]2C(C)C)OC(C)C)OC(C)C
• Title of publication: Construction of molecular rectangles with titanium‒oxo clusters and rigid aromatic carboxylate ligands
• Authors of publication: Ding, Qing-Rong; Liu, Jin-Xiu; Narayanam, Nagaraju; Zhang, Lei; Zhang, Jian
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 36.3512 ± 0.0011 Å
• b: 36.3512 ± 0.0011 Å
• c: 26.7591 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 30622.4 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.3356
• Weighted residual factors for all reflections included in the refinement: 0.3797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No