Information card for entry 7053638

Structure parameters

• Common name: (4-nitrophenyl)(4H-1,2,4-triazole-4-ylamino)methanol
• Chemical name: (4-nitrophenyl)(4H-1,2,4-triazole-4-ylamino)methanol
• Formula: C9 H9 N5 O3
• Calculated formula: C9 H9 N5 O3
• SMILES: O=N(=O)c1ccc(cc1)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: 6.948 ± 0.003 Å
• b: 20.546 ± 0.006 Å
• c: 7.362 ± 0.003 Å
• α: 90°
• β: 93.56 ± 0.03°
• γ: 90°
• Cell volume: 1048.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No