Information card for entry 7044557

Structure parameters

• Formula: C104 H164 O44 Ti10
• Calculated formula: C104 H164 O44 Ti10
• SMILES: C(C)(O[Ti]1234[O]5[Ti]67(O[Ti]895(OC(C)C)[O]5C(=[O]6)c6c(cccc6)O[Ti]5([O]9C(C)C)([O]=C(O8)c5ccc(C6=[O][Ti]89([O]%10C(c%11c(O8)cccc%11)=[O][Ti]8%11%12([O]([Ti]%10([O]%12C(C)C)(O6)([O]9C(C)C)OC(C)C)[Ti]69(O8)([O]8C(=[O]%11)c%10c(cccc%10)O[Ti]8([O]9C(C)C)([O]=C(O6)c6ccc(C(=[O][Ti]8([O]1C(c1c(O8)cccc1)=[O]7)(OC(C)C)([O]4C(C)C)OC(C)C)O3)cc6)(OC(C)C)OC(C)C)OC(C)C)OC(C)C)(OC(C)C)OC(C)C)cc5)(OC(C)C)OC(C)C)([O]2C(C)C)OC(C)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: 17.2643 ± 0.0004 Å
• b: 18.9646 ± 0.0004 Å
• c: 19.8713 ± 0.0004 Å
• α: 90°
• β: 99.975 ± 0.002°
• γ: 90°
• Cell volume: 6407.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0856
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No