Information card for entry 7053636

Structure parameters

• Common name: (2-nitrophenyl)(4H-1,2,4-triazole-4-ylamino)methanol
• Chemical name: (2-nitrophenyl)(4H-1,2,4-triazole-4-ylamino)methanol
• Formula: C9 H9 N5 O3
• Calculated formula: C9 H9 N5 O3
• SMILES: O=N(=O)c1c(cccc1)C(O)Nn1cnnc1
• 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: 11.591 ± 0.004 Å
• b: 10.437 ± 0.004 Å
• c: 8.892 ± 0.003 Å
• α: 90°
• β: 105.27 ± 0.02°
• γ: 90°
• Cell volume: 1037.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1246
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No