Information card for entry 2236465

Structure parameters

• Chemical name: Tetraaquabis[2-(pyridin-4-yl-κ<i>N</i>)pyrimidine-5-carboxylato]zinc
• Formula: C20 H20 N6 O8 Zn
• Calculated formula: C20 H20 N6 O8 Zn
• SMILES: c1cc(cc[n]1[Zn]([n]1ccc(cc1)c1ncc(cn1)C(=O)[O-])([OH2])([OH2])([OH2])[OH2])c1ncc(cn1)C(=O)[O-]
• Title of publication: Tetraaquabis[2-(pyridin-4-yl-κ<i>N</i>)pyrimidine-5-carboxylato]zinc
• Authors of publication: Sen, Rupam; Mal, Dasarath; Brandao, Paula; Lin, Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m1429
• a: 6.2764 ± 0.0007 Å
• b: 6.9208 ± 0.0007 Å
• c: 12.781 ± 0.0017 Å
• α: 99.676 ± 0.007°
• β: 92.638 ± 0.007°
• γ: 112.639 ± 0.005°
• Cell volume: 501.36 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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 all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes