Information card for entry 2207021

Structure parameters

• Chemical name: catena-Poly[[aqua(piperazin-1-ium-κN^4^)copper(II)]-μ-5- sulfonatoisophthalato-κO^1^:κO^3^]
• Formula: C12 H16 Cu N2 O8 S
• Calculated formula: C12 H16 Cu N2 O8 S
• SMILES: [Cu](OC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)[O-])([OH2])([NH]1CC[NH2+]CC1)OC(=O)c1cc(cc(c1)S(=O)(=O)[O-])C(=O)O[Cu]([OH2])[NH]1CC[NH2+]CC1
• Title of publication: <i>catena</i>-Poly[[aqua(piperazin-1-ium-κ<i>N</i>^4^)copper(II)]-μ-5-sulfonatoisophthalato-κ<i>O</i>^1^:κ<i>O</i>^3^]
• Authors of publication: Qing-Yan Liu; Li Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m1972 - m1974
• a: 7.4257 ± 0.0012 Å
• b: 17.214 ± 0.002 Å
• c: 12.028 ± 0.002 Å
• α: 90°
• β: 106.863 ± 0.007°
• γ: 90°
• Cell volume: 1471.4 ± 0.4 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.0948
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes