Information card for entry 2223028

Structure parameters

• Chemical name: 4-Amino-3-[(4-methoxyphenyl)aminomethyl]-1<i>H</i>-1,2,4-triazole- 5(4<i>H</i>)-thione
• Formula: C10 H13 N5 O S
• Calculated formula: C10 H13 N5 O S
• SMILES: S=C1NN=C(N1N)CNc1ccc(OC)cc1
• Title of publication: 4-Amino-3-[(4-methoxyphenyl)aminomethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Malladi, Shridhar; Padaki, Mahesh; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2213
• a: 11.5142 ± 0.0002 Å
• b: 5.8804 ± 0.0001 Å
• c: 16.6891 ± 0.0003 Å
• α: 90°
• β: 95.292 ± 0.001°
• γ: 90°
• Cell volume: 1125.17 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes