Information card for entry 7059939

Structure parameters

• Chemical name: 4-(2-hydroxyphenyl)carbonyl-5-trifluoromethyl-2H-1,2,3-triazol
• Formula: C10 H6 F3 N3 O2
• Calculated formula: C10 H6 F3 N3 O2
• 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: 6.6999 ± 0.0003 Å
• b: 20.5919 ± 0.0009 Å
• c: 7.634 ± 0.0004 Å
• α: 90°
• β: 107.377 ± 0.005°
• γ: 90°
• Cell volume: 1005.15 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No