Information card for entry 7055479

Structure parameters

• Formula: C32 H42 Cl4 Cu N4 O2 S2
• Calculated formula: C32 H42 Cl4 Cu N4 O2 S2
• SMILES: C1(N=C(O[Cu]2([S]=1)OC(c1c(cc(cc1)Cl)Cl)=NC(N(CC(C)C)CC(C)C)=[S]2)c1c(cc(cc1)Cl)Cl)N(CC(C)C)CC(C)C
• 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: 9.887 ± 0.004 Å
• b: 19.632 ± 0.007 Å
• c: 10.33 ± 0.004 Å
• α: 90°
• β: 111.326 ± 0.004°
• γ: 90°
• Cell volume: 1867.8 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No