Information card for entry 2219768

Structure parameters

• Chemical name: 5-Methyl-1-(3-nitrobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate
• Formula: C11 H12 N4 O5
• Calculated formula: C11 H12 N4 O5
• SMILES: C(=O)(c1c(C)n(Cc2cc(ccc2)N(=O)=O)nn1)O.O
• Title of publication: 5-Methyl-1-(3-nitrobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate
• Authors of publication: Xiao, Jie; Wang, Wen Xiang; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2085
• a: 7.1649 ± 0.0014 Å
• b: 8.2064 ± 0.0016 Å
• c: 11.281 ± 0.002 Å
• α: 84.88 ± 0.03°
• β: 77.7 ± 0.02°
• γ: 89.38 ± 0.03°
• Cell volume: 645.5 ± 0.2 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes