Information card for entry 7059941

Structure parameters

• Chemical name: 4-(2-hydroxy-5-chlorophenyl)carbonyl-5-trifluoromethyl-2H-1,2,3-triazol
• Formula: C10 H5 Cl F3 N3 O2
• Calculated formula: C10 H5 Cl F3 N3 O2
• SMILES: c1(c(ccc(c1)Cl)O)C(=O)c1c(C(F)(F)F)n[nH]n1
• Title of publication: Hydrogen bonding interactions in fluorinated 1,2,3-triazole derivatives
• Authors of publication: Espitia Cogollo, E.; Piro, O. E.; Echeverría, G. A.; Tuttolomondo, M. E.; Pérez, H.; Jios, J. L.; Ulic, S. E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 16006 - 16019
• a: 6.6403 ± 0.0009 Å
• b: 8.1037 ± 0.0007 Å
• c: 11.1004 ± 0.0013 Å
• α: 106.45 ± 0.009°
• β: 101.623 ± 0.011°
• γ: 93.168 ± 0.009°
• Cell volume: 557.1 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No