Information card for entry 7224802

Structure parameters

• Formula: C8 H8 N4 S
• Calculated formula: C8 H8 N4 S
• SMILES: S=C1NN=C(N1C)c1ncccc1
• Title of publication: In situ generation of functionalized 1,2,4-triazole-5-thiones containing pyridine or pyrazine moieties and their coordination to HgII
• Authors of publication: Bermejo, Elena; Castiñeiras, Alfonso; García-Santos, Isabel; Rodríguez-Riobó, Raúl
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 3428
• a: 11.447 ± 0.004 Å
• b: 5.0219 ± 0.0009 Å
• c: 15.967 ± 0.003 Å
• α: 90°
• β: 91.41 ± 0.02°
• γ: 90°
• Cell volume: 917.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0878
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No