Information card for entry 2234588

Structure parameters

• Chemical name: <i>N</i>-[4-(Dimethylamino)benzylidene]-4<i>H</i>-1,2,4-triazol-4-amine
• Formula: C11 H13 N5
• Calculated formula: C11 H13 N5
• SMILES: n1ncn(N=Cc2ccc(N(C)C)cc2)c1
• Title of publication: <i>N</i>-[4-(Dimethylamino)benzylidene]-4<i>H</i>-1,2,4-triazol-4-amine
• Authors of publication: Zhou, Hui-Liang; Zhang, Xiao-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1343
• a: 10.3665 ± 0.0016 Å
• b: 11.1585 ± 0.0019 Å
• c: 9.5248 ± 0.0012 Å
• α: 90°
• β: 90.257 ± 0.001°
• γ: 90°
• Cell volume: 1101.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes