Information card for entry 2237480

Structure parameters

• Chemical name: Poly[bis(1,3-dimethylimidazolidin-2-one)(μ~2~-2,5-dioxidoterephthalato)zirconium(IV)]
• Formula: C18 H22 N4 O8 Zr
• Calculated formula: C18 H22 N4 O8 Zr
• SMILES: [Zr]1([O]=C2N(CCN2C)C)([O]=C2N(CCN2C)C)OC(=O)c2c(O1)cc1C(=O)O[Zr]3(Oc1c2)([O]=C1N(CCN1C)C)([O]=C1N(CCN1C)C)OC(=O)c1c(O3)cc(c([O-])c1)C(=O)[O-]
• Title of publication: Poly[bis(1,3-dimethylimidazolidin-2-one)(μ~2~-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: m152
• a: 17.55 ± 0.003 Å
• b: 8.0828 ± 0.0012 Å
• c: 15.425 ± 0.002 Å
• α: 90°
• β: 100.558 ± 0.002°
• γ: 90°
• Cell volume: 2151 ± 0.6 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: 0.0539
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes