Information card for entry 7029642

Structure parameters

• Formula: C28 H22 Cl2 Cu N6 O2 S2
• Calculated formula: C28 H22 Cl2 Cu N6 O2 S2
• SMILES: C12=[N]([Cu]([N]3c4cc(ccn4=S4C=3N=C(c3ccccc3)O4)C)(Cl)Cl)c3cc(ccn3=S2OC(=N1)c1ccccc1)C
• Title of publication: Synthesis, crystal structure, and cytotoxic activity of novel cyclic systems in [1,2,4]thiadiazolo[2,3-a]pyridine benzamide derivatives and their copper(ii) complexes.
• Authors of publication: Adhami, Forogh; Safavi, Maliheh; Ehsani, Maryam; Ardestani, Sussan K.; Emmerling, Franziska; Simyari, Farzaneh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 7945 - 7957
• a: 8.158 ± 0.005 Å
• b: 8.426 ± 0.005 Å
• c: 11.183 ± 0.006 Å
• α: 78.716 ± 0.008°
• β: 76.857 ± 0.008°
• γ: 71.514 ± 0.008°
• Cell volume: 703.6 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No