Information card for entry 2212638

Structure parameters

• Chemical name: Aqua[2,6-bis(pyridin-2-yl)pyridin-4-ol]sulfatocopper(II) dihydrate
• Formula: C15 H17 Cu N3 O8 S
• Calculated formula: C15 H17 Cu N3 O8 S
• SMILES: [Cu]12(OS(=O)(=O)[O-])([OH2])[n]3ccccc3c3[n]1c(cc(O)c3)c1[n]2cccc1.O.O
• Title of publication: Aqua[2,6-bis(pyridin-2-yl)pyridin-4-ol]sulfatocopper(II) dihydrate
• Authors of publication: Ouellette, Wayne; Zubieta, Jon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m908 - m909
• a: 13.2197 ± 0.0007 Å
• b: 18.4067 ± 0.001 Å
• c: 6.9874 ± 0.0004 Å
• α: 90°
• β: 90.201 ± 0.001°
• γ: 90°
• Cell volume: 1700.24 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes