Information card for entry 7029643

Structure parameters

• Formula: C28 H22 Cl2 Cu N6 O2 S2
• Calculated formula: C28 H22 Cl2 Cu N6 O2 S2
• SMILES: [Cu](Cl)(Cl)([n]1c2n(sc1=NC(=O)c1ccccc1)c(ccc2)C)[n]1c2n(sc1=NC(=O)c1ccccc1)c(ccc2)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: 13.947 ± 0.004 Å
• b: 14.75 ± 0.005 Å
• c: 13.897 ± 0.004 Å
• α: 90°
• β: 98.561 ± 0.005°
• γ: 90°
• Cell volume: 2827 ± 1.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0813
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No