Information card for entry 2021663

Structure parameters

• Chemical name: Methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate
• Formula: C16 H14 N4 O2 S
• Calculated formula: C16 H14 N4 O2 S
• SMILES: S(CC(=O)OC)c1nnc(n1c1ccccc1)c1ncccc1
• Title of publication: Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis
• Authors of publication: Castiñeiras, Alfonso; García-Santos, Isabel; Saa, Manuel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• a: 5.5945 ± 0.0004 Å
• b: 18.9451 ± 0.0012 Å
• c: 14.2664 ± 0.0009 Å
• α: 90°
• β: 90.247 ± 0.002°
• γ: 90°
• Cell volume: 1512.06 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes