Information card for entry 2221574

Structure parameters

• Chemical name: Tetraaquabis[4-(4-pyridyl)pyrimidine-2-sulfonato]copper(II) dihydrate
• Formula: C18 H24 Cu N6 O12 S2
• Calculated formula: C18 H24 Cu N6 O12 S2
• SMILES: [Cu]([n]1ccc(c2ccnc(n2)S(=O)(=O)[O-])cc1)([n]1ccc(c2ccnc(n2)S(=O)(=O)[O-])cc1)([OH2])([OH2])([OH2])[OH2].O.O
• Title of publication: Tetraaquabis[4-(4-pyridyl)pyrimidine-2-sulfonato]copper(II) dihydrate
• Authors of publication: Li, Lei; Xu, Gang; Zhu, Hai-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: m476
• a: 8.0727 ± 0.0011 Å
• b: 12.1502 ± 0.0016 Å
• c: 13.4911 ± 0.0017 Å
• α: 90°
• β: 95.123 ± 0.002°
• γ: 90°
• Cell volume: 1318 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes