Information card for entry 2204819

Structure parameters

• Chemical name: 3-[(4-Bromo-2-thienyl)methylenehydrazinocarboxyl]-1H-1,2,4-triazole
• Formula: C8 H6 Br N5 O S
• Calculated formula: C8 H6 Br N5 O S
• SMILES: Brc1cc(sc1)/C=N/NC(=O)c1nc[nH]n1
• Title of publication: 3-[(4-Bromo-2-thienyl)methylenehydrazinocarbonyl]-1<i>H</i>-1,2,4-triazole
• Authors of publication: Jian-Guo Yang; Fu-You Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2342 - o2344
• a: 7.3236 ± 0.001 Å
• b: 7.6535 ± 0.001 Å
• c: 18.761 ± 0.003 Å
• α: 90°
• β: 100.312 ± 0.002°
• γ: 90°
• Cell volume: 1034.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes