Information card for entry 7044558

Structure parameters

• Formula: C104 H174 N2 O44 Ti10
• Calculated formula: C104 H164 N2 O44 Ti10
• 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: 18.6395 ± 0.0004 Å
• b: 17.7825 ± 0.0003 Å
• c: 19.4352 ± 0.0004 Å
• α: 90°
• β: 95.404 ± 0.002°
• γ: 90°
• Cell volume: 6413.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No