Information card for entry 7053641

Structure parameters

• Common name: (4-chloro-3-nitrophenyl)(4H-1,2,4-triazole-4-ylamino)methanol
• Chemical name: (4-chloro-3-nitrophenyl)(4H-1,2,4-triazole-4-ylamino)methanol
• Formula: C9 H8 Cl N5 O3
• Calculated formula: C9 H8 Cl N5 O3
• SMILES: Clc1c(N(=O)=O)cc(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: 7.143 ± 0.002 Å
• b: 21.329 ± 0.006 Å
• c: 7.429 ± 0.002 Å
• α: 90°
• β: 94.31 ± 0.03°
• γ: 90°
• Cell volume: 1128.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No