Information card for entry 2019987

Structure parameters

• Chemical name: (3-Amino-4-carboxybenzene-1-sulfonato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) 3-amino-4-carboxybenzene-1-sulfonate monohydrate
• Formula: C38 H30 Cu N6 O11 S2
• Calculated formula: C38 H30 Cu N6 O11 S2
• SMILES: c1ccc2c3c4c(cc2)ccc[n]4[Cu]2([n]13)([n]1cccc3c1c1c(cc3)ccc[n]21)OS(=O)(=O)c1cc(c(cc1)C(=O)O)N.c1(c(cc(cc1)S(=O)(=O)[O-])N)C(=O)O.O
• 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: 11.7178 ± 0.0014 Å
• b: 8.2765 ± 0.0009 Å
• c: 37.404 ± 0.004 Å
• α: 90°
• β: 99.806 ± 0.005°
• γ: 90°
• Cell volume: 3574.5 ± 0.7 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: 0.0668
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes