Information card for entry 7055412

Structure parameters

• Formula: C34 H30 Cu N8 O8 S2
• Calculated formula: C34 H30 Cu N8 O8 S2
• SMILES: O1[Cu]2([N](=Nc3c1ccc(c3)C)c1ccc(S(=O)(=O)Nc3noc(c3)C)cc1)[N](=Nc1c(ccc(c1)C)O2)c1ccc(S(=O)(=O)Nc2noc(c2)C)cc1
• Title of publication: The structural characterization and biological activity of sulfamethoxazolyl-azo-p-cresol, its copper(ii) complex and their theoretical studies
• Authors of publication: Sahu, Nilima; Das, Dipankar; Mondal, Sudipa; Roy, Suman; Dutta, Paramita; Sepay, Nayim; Gupta, Suvroma; López-Torres, Elena; Sinha, Chittaranjan
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 5019
• a: 11.2861 ± 0.0003 Å
• b: 13.9823 ± 0.0003 Å
• c: 11.9367 ± 0.0003 Å
• α: 90°
• β: 91.985 ± 0.002°
• γ: 90°
• Cell volume: 1882.55 ± 0.08 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: 0.0675
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No