Information card for entry 2021033

Structure parameters

• Chemical name: Bis(μ-2-amino-5-sulfonatobenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1'^)bis{μ-1,2-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^}bis[aquacopper(II)] trihydrate
• Formula: C42 H48 Cu2 N10 O15 S2
• Calculated formula: C42 H48 Cu2 N10 O15 S2
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])N)C1=[O][Cu]23([n]4cn(cc4)Cc4c(cccc4)Cn4c[n](cc4)[Cu]([n]4cn(Cc5c(Cn6c[n]2cc6)cccc5)cc4)(O1)([O]=C(c1c(ccc(c1)S(=O)(=O)[O-])N)O3)[OH2])[OH2].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: 18.787 ± 0.002 Å
• b: 12.0409 ± 0.0012 Å
• c: 20.699 ± 0.002 Å
• α: 90°
• β: 99.905 ± 0.004°
• γ: 90°
• Cell volume: 4612.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0759
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes