Information card for entry 7224803

Structure parameters

• Formula: C7 H7 N5 S
• Calculated formula: C7 H7 N5 S
• SMILES: S=C1NN=C(N1C)c1nccnc1
• 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: 5.6677 ± 0.0012 Å
• b: 14.228 ± 0.003 Å
• c: 10.921 ± 0.002 Å
• α: 90°
• β: 100.939 ± 0.004°
• γ: 90°
• Cell volume: 864.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No