Information card for entry 7029641

Structure parameters

• Formula: C14 H11 N3 O S
• Calculated formula: C14 H11 N3 O S
• SMILES: O=C(N=C1N=c2n(S1)ccc(c2)C)c1ccccc1
• 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: 11.678 ± 0.006 Å
• b: 3.995 ± 0.002 Å
• c: 26.939 ± 0.015 Å
• α: 90°
• β: 98.965 ± 0.009°
• γ: 90°
• Cell volume: 1241.4 ± 1.1 ų
• Cell temperature: 294 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No