Information card for entry 2020654

Structure parameters

• Chemical name: Bis(3-amino-4-carboxybenzenesulfonato-κ<i>O</i>^1^)diaquabis{<i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]oxamide-κ<i>N</i>}cadmium(II)‒<i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]oxamide‒water (1/1/4)
• Formula: C56 H66 Cd N14 O22 S2
• Calculated formula: C56 H66 Cd N14 O22 S2
• SMILES: c1(c(ccc(c1)S(=O)(=O)O[Cd]([OH2])([n]1ccc(cc1)CNC(=O)C(=O)NCc1ccncc1)([n]1ccc(cc1)CNC(=O)C(=O)NCc1ccncc1)(OS(=O)(=O)c1ccc(c(c1)C(=O)O)N)[OH2])N)C(=O)O.N(Cc1ccncc1)C(=O)C(=O)NCc1ccncc1.O.O.O.O
• Title of publication: Synthesis and characterization of a cadmium(II)‒organic supramolecular coordination compound based on the multifunctional 2-amino-5-sulfobenzoic acid ligand
• Authors of publication: Yuan, Gan-Yin; Zhang, Lei; Wang, Meng-Jie; Zhang, Kou-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 939 - 946
• a: 10.8873 ± 0.0012 Å
• b: 11.4736 ± 0.0012 Å
• c: 13.4521 ± 0.0015 Å
• α: 87.806 ± 0.003°
• β: 88.438 ± 0.003°
• γ: 69.247 ± 0.003°
• Cell volume: 1570 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes