Information card for entry 2019988

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaquacopper(II)]-μ-3-amino-4-carboxylatobenzene-1-sulfonato-κ^2^<i>O</i>^4^:<i>O</i>^4'^]
• Formula: C7 H9 Cu N O7 S
• Calculated formula: C7 H9 Cu N O7 S
• SMILES: [Cu]1([OH2])([NH2]c2c(ccc(c2)S(=O)(=O)[O-])C(=O)O1)([OH2])[O]=C1c2c(cc(cc2)S(=O)(=O)[O-])[NH2][Cu]([OH2])([OH2])O1
• Title of publication: Synthesis, structure and characterization of two copper(II) supramolecular coordination polymers based on a multifunctional ligand 2-amino-4-sulfobenzoic acid
• Authors of publication: Wei, Yan; Zhang, Lei; Wang, Meng-Jie; Chen, Si-Chun; Wang, Zi-Hao; Zhang, Kou-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• a: 8.4858 ± 0.0009 Å
• b: 9.9337 ± 0.0011 Å
• c: 14.5512 ± 0.0013 Å
• α: 90°
• β: 120.445 ± 0.005°
• γ: 90°
• Cell volume: 1057.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes