Information card for entry 2311558

Structure parameters

• Chemical name: Aquabis(nicotinamide-κ<i>N</i>)bis(4-sulfamoylbenzoato-κ<i>O</i>^1^)copper(II)
• Formula: C26 H26 Cu N6 O11 S2
• Calculated formula: C26 H26 Cu N6 O11 S2
• SMILES: C(=O)(c1ccc(cc1)S(=O)(=O)N)O[Cu]([n]1cc(ccc1)C(=O)N)([OH2])(OC(=O)c1ccc(S(=O)(=O)N)cc1)[n]1cccc(C(=O)N)c1
• Title of publication: Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κ<i>N</i>)bis-(4-sulfamoylbenzoato-κ<i>O</i>¹)copper(II).
• Authors of publication: Hökelek, Tuncer; Yavuz, Vijdan; Dal, Hakan; Necefoğlu, Hacali
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 1
• Pages of publication: 45 - 50
• a: 24.2353 ± 0.0004 Å
• b: 5.608 ± 0.0002 Å
• c: 24.9702 ± 0.0004 Å
• α: 90°
• β: 118.027 ± 0.011°
• γ: 90°
• Cell volume: 2995.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No