Information card for entry 7044559

Structure parameters

• Formula: C120 H160 N2 O44 Ti10
• Calculated formula: C120 H166 N2 O44 Ti10
• SMILES: C12=[O][Ti]345([O]6[Ti]789([O](C(C)C)[Ti]%10(OC(C)C)(Oc%11c(ccc%12c%11cccc%12)C([O]7%10)=[O][Ti]6([O]9C(C)C)(OC(C)C)(O3)[O]=C3c6ccc7c(c6O[Ti]([O]43)(O1)([O]5C(C)C)(OC(C)C)OC(C)C)cccc7)([O]=C(O8)c1cc(c(cc1)C1=[O][Ti]345([O]6[Ti]789([O](C(C)C)[Ti]%10(OC(C)C)(Oc%11c(ccc%12c%11cccc%12)C([O]7%10)=[O][Ti]6([O]9C(C)C)(OC(C)C)(O3)[O]=C3c6ccc7ccccc7c6O[Ti]([O]43)(O1)([O]5C(C)C)(OC(C)C)OC(C)C)([O]=C(O8)c1cc(c2cc1)N)OC(C)C)OC(C)C)OC(C)C)N)OC(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: 36.5052 ± 0.0009 Å
• b: 36.5052 ± 0.0009 Å
• c: 26.8206 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 30953.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1963
• Residual factor for significantly intense reflections: 0.1127
• Weighted residual factors for significantly intense reflections: 0.3094
• Weighted residual factors for all reflections included in the refinement: 0.3559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No