Information card for entry 2003671

Structure parameters

• Chemical name: N-(4-fluorophenyl)-2,3,4,5-tetrafluoro-6-hydroxybenzamide
• Formula: C13 H6 F5 N O2
• Calculated formula: C13 H6 F5 N O2
• SMILES: Fc1ccc(cc1)NC(=O)c1c(O)c(F)c(c(c1F)F)F
• Title of publication: 2,3,4,5-Tetrafluoro-<i>N</i>-(4-fluorophenyl)-6-hydroxybenzamide: an Example of a Combined Inter- and Intramolecular O···H···O Bifurcated Hydrogen Bond
• Authors of publication: Banks, R. E.; DuBoisson, R. A.; Pritchard, R. G.; Tipping, A. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1427 - 1429
• a: 5.842 ± 0.001 Å
• b: 10.309 ± 0.001 Å
• c: 11.062 ± 0.001 Å
• α: 66.53 ± 0.01°
• β: 76.15 ± 0.01°
• γ: 73.03 ± 0.01°
• Cell volume: 578.7 ± 0.13 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.053
• Goodness-of-fit parameter for significantly intense reflections: 1.39
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No