Information card for entry 2211503

Structure parameters

• Chemical name: 5-Amino-1-(2-chloronicotinoyl)-3-trifluoromethyl-1H-1,2,4-triazole
• Formula: C9 H5 Cl F3 N5 O
• Calculated formula: C9 H5 Cl F3 N5 O
• SMILES: n1(nc(C(F)(F)F)nc1N)C(=O)c1c(nccc1)Cl
• Title of publication: 5-Amino-1-(2-chloronicotinoyl)-3-trifluoromethyl-1<i>H</i>-1,2,4-triazole: hydrogen-bonded sheets of alternating <i>R</i>~2~^2^(8) and <i>R</i>~6~^6^(36) rings
• Authors of publication: Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5383 - o5385
• a: 4.6477 ± 0.0001 Å
• b: 19.7414 ± 0.001 Å
• c: 12.3721 ± 0.0005 Å
• α: 90°
• β: 91.147 ± 0.003°
• γ: 90°
• Cell volume: 1134.94 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes