Information card for entry 7053644

Structure parameters

• Common name: N-(3-nitrobenzylidene)-4H-1,2,4-triazole-4-amine
• Chemical name: N-(3-nitrobenzylidene)-4H-1,2,4-triazole-4-amine
• Formula: C9 H7 N5 O2
• Calculated formula: C9 H7 N5 O2
• SMILES: O=N(=O)c1cc(ccc1)/C=N/n1cnnc1
• Title of publication: Stable hemiaminals containing a triazole ring
• Authors of publication: Barys, Maciej; Ciunik, Zbigniew; Drabent, Krzysztof; Kwiecień, Anna
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2605
• a: 3.87 ± 0.002 Å
• b: 10.917 ± 0.004 Å
• c: 23.019 ± 0.007 Å
• α: 90°
• β: 94.18 ± 0.03°
• γ: 90°
• Cell volume: 969.9 ± 0.7 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 4
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No