Information card for entry 2021032

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaquacopper(II)-μ-1,6-bis(1<i>H</i>-1,2,4-triazol-1-yl)hexane-κ^2^<i>N</i>^4^:<i>N</i>^4'^] bis(3-amino-4-carboxybenzenesulfonate) dihydrate]
• Formula: C34 H52 Cu N14 O14 S2
• Calculated formula: C34 H52 Cu N14 O14 S2
• SMILES: c1[n]2cn(CCCCCCn3c[n](cn3)[Cu]([n]3cnn(c3)CCCCCCn3c[n]([Cu]2([OH2])([OH2])([n]2cnn(c2)CCCCCCn2cncn2)[n]2cnn(c2)CCCCCCn2cncn2)cn3)([OH2])[OH2])n1.c1(c(ccc(c1)S(=O)(=O)[O-])N)C(=O)O.O.c1(c(ccc(c1)S(=O)(=O)[O-])N)C(=O)O.O.c1(c(ccc(c1)S(=O)(=O)[O-])N)C(=O)O.O.c1(c(ccc(c1)S(=O)(=O)[O-])N)C(=O)O.O
• Title of publication: A new copper(II) supramolecular coordination polymer and a dinuclear compound with multifunctional 2-amino-5-sulfobenzoic acid and flexible N-donor ligands: synthesis, structure and characterization
• Authors of publication: Li, Peng-Cheng; Zhang, Kou-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 13.711 ± 0.0014 Å
• b: 19.1598 ± 0.0019 Å
• c: 8.9327 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2346.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes