Information card for entry 7029646

Structure parameters

• Formula: C14 H11 N3 O S
• Calculated formula: C14 H11 N3 O S
• SMILES: S1n2c(=NC1=NC(=O)c1ccccc1)cccc2C
• 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: 12.7107 ± 0.0007 Å
• b: 18.029 ± 0.0009 Å
• c: 11.5181 ± 0.0006 Å
• α: 90°
• β: 101.98 ± 0.003°
• γ: 90°
• Cell volume: 2582 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No