Information card for entry 7055476

Structure parameters

• Formula: C48 H56 Cl10 Cu2 N8 O4 S4
• Calculated formula: C48 H56 Cl10 Cu2 N8 O4 S4
• SMILES: [Cu]12([Cu](Cl)([S]=C(NC(=O)c3ccc(Cl)cc3Cl)N(CC)CC)([S]1=C(NC(=O)c1ccc(Cl)cc1Cl)N(CC)CC)[S]2=C(NC(=O)c1ccc(Cl)cc1Cl)N(CC)CC)(Cl)[S]=C(NC(=O)c1ccc(Cl)cc1Cl)N(CC)CC
• Title of publication: Structural diversity in aroylthiourea copper complexes ‒ formation and biological evaluation of [Cu(i)(μ-S)SCl]2, cis-Cu(ii)S2O2, trans-Cu(ii)S2O2and Cu(i)S3cores
• Authors of publication: Selvakumaran, Nagamani; Sandhiya, Lakshmanan; Bhuvanesh, Nattamai S. P.; Senthilkumar, Kittusamy; Karvembu, Ramasamy
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 5401
• a: 9.107 ± 0.0006 Å
• b: 13.0905 ± 0.0009 Å
• c: 25.3601 ± 0.0018 Å
• α: 85.276 ± 0.005°
• β: 82.088 ± 0.003°
• γ: 84.915 ± 0.004°
• Cell volume: 2975.2 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No