Information card for entry 2217183

Structure parameters

• Chemical name: 1-(4-Nitrophenoxymethyl)-1H-1,2,4-triazole
• Formula: C9 H8 N4 O3
• Calculated formula: C9 H8 N4 O3
• SMILES: c1(ccc(cc1)OCn1cncn1)N(=O)=O
• Title of publication: 1-(4-Nitrophenoxymethyl)-1<i>H</i>-1,2,4-triazole
• Authors of publication: Li, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o17 - o17
• a: 11.2344 ± 0.0004 Å
• b: 7.7197 ± 0.0003 Å
• c: 22.789 ± 0.001 Å
• α: 90°
• β: 94.73 ± 0.001°
• γ: 90°
• Cell volume: 1969.67 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0909
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes