Information card for entry 2202772

Structure parameters

• Chemical name: Diaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato-κN^3^)(1,10- phenanthroline)zinc(II) dihydrate
• Formula: C17 H18 N4 O8 Zn
• Calculated formula: C17 H18 N4 O8 Zn
• SMILES: [Zn]12([OH2])([OH2])(OC(=O)C3N1C(=O)NC(=O)C=3)[n]1cccc3ccc4ccc[n]2c4c13.O.O
• Title of publication: Diaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato-κ<i>N</i>^3^)(1,10-phenanthroline)zinc(II) dihydrate
• Authors of publication: Li, Xing; Bi, Wenhua; Yuan, Daqiang; Cao, Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: m470 - m472
• a: 7.9351 ± 0.0006 Å
• b: 10.1874 ± 0.0008 Å
• c: 12.6841 ± 0.001 Å
• α: 91.834 ± 0.002°
• β: 94.264 ± 0.002°
• γ: 111.915 ± 0.001°
• Cell volume: 946.65 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes