Information card for entry 1543755

Structure parameters

• Chemical name: 6-Methyl-7<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-thione
• Formula: C6 H7 N5 S
• Calculated formula: C6 H7 N5 S
• SMILES: C1(=S)CC(=Nn2cnnc2N1)C
• Title of publication: 6-Methyl-7H-1,2,4-triazolo[4,3-b][1,2,4]triazepin-8(9H)-thione
• Authors of publication: El Bakri, Youness; Harmaoui, Abdallah; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 8
• Pages of publication: x161229
• a: 6.238 ± 0.002 Å
• b: 7.234 ± 0.003 Å
• c: 10.887 ± 0.004 Å
• α: 103.331 ± 0.015°
• β: 92.329 ± 0.016°
• γ: 113.846 ± 0.015°
• Cell volume: 432.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes