Information card for entry 2220592

Structure parameters

• Chemical name: <i>N</i>-[(<i>Z</i>)-(1-Methyl-1<i>H</i>-pyrrol-2-yl)methylidene]-1<i>H</i>- 1,2,4-triazol-5-amine
• Formula: C8 H9 N5
• Calculated formula: C8 H9 N5
• SMILES: n1(C)cccc1/C=N/c1[nH]ncn1
• Title of publication: <i>N</i>-[(<i>Z</i>)-(1-Methyl-1<i>H</i>-pyrrol-2-yl)methylidene]-1<i>H</i>-1,2,4-triazol-5-amine
• Authors of publication: Chohan, Zahid H.; Hanif, Muhammad; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o58
• a: 7.2519 ± 0.0003 Å
• b: 12.8616 ± 0.0006 Å
• c: 9.7445 ± 0.0004 Å
• α: 90°
• β: 101.917 ± 0.002°
• γ: 90°
• Cell volume: 889.29 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes