Information card for entry 2231056

Structure parameters

• Chemical name: Tetraaquabis{2-[4-(4-pyridyl)pyrimidin-2-ylsulfanyl]acetato}zinc
• Formula: C22 H24 N6 O8 S2 Zn
• Calculated formula: C22 H24 N6 O8 S2 Zn
• SMILES: c1(nc(ccn1)c1cc[n]([Zn]([OH2])([n]2ccc(c3ccnc(n3)SCC(=O)[O-])cc2)([OH2])([OH2])[OH2])cc1)SCC(=O)[O-]
• Title of publication: Tetraaquabis{2-[4-(4-pyridyl)pyrimidin-2-ylsulfanyl]acetato}zinc
• Authors of publication: Zhu, Hai-Bin; Lu, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1169
• a: 7.199 ± 0.007 Å
• b: 11.792 ± 0.011 Å
• c: 28.77 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2442 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No