Information card for entry 2237481

Structure parameters

• Chemical name: Poly[bis(1,3-dimethyl-1,3-diazinan-2-one)(2,5-dioxidoterephthalato)zirconium(IV)]
• Formula: C20 H26 N4 O8 Zr
• Calculated formula: C20 H26 N4 O8 Zr
• SMILES: c12c(C(=O)O[Zr]3([O]=C4N(CCCN4C)C)(O2)([O]=C2N(CCCN2C)C)OC(=O)c2c(cc4c(c2)O[Zr]([O]=C2N(CCCN2C)C)([O]=C2N(CCCN2C)C)OC4=O)O3)cc([O-])c(c1)C(=O)[O-]
• Title of publication: Poly[bis(1,3-dimethyl-1,3-diazinan-2-one)(2,5-dioxidoterephthalato)zirconium(IV)]
• Authors of publication: Maercz, Matthias; Wragg, David Stephen; Dietzel, Pascal Daniel Croumbie; Fjellvåg, Helmer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: m153
• a: 18.761 ± 0.002 Å
• b: 8.4049 ± 0.001 Å
• c: 14.8816 ± 0.0017 Å
• α: 90°
• β: 102.239 ± 0.001°
• γ: 90°
• Cell volume: 2293.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes