Information card for entry 4037923

Structure parameters

• Formula: C7 H6 F3 N O3
• Calculated formula: C7 H6 F3 N O3
• SMILES: FC(F)(F)C(=O)[O-].Oc1c[nH+]ccc1
• Title of publication: Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products.
• Authors of publication: Nikahd, Maryam; Mikusek, Jiri; Yu, Li-Juan; Coote, Michelle L.; Banwell, Martin G.; Ma, Chenxi; Gardiner, Michael G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.225 ± 0.0014 Å
• b: 7.862 ± 0.003 Å
• c: 8.7433 ± 0.0018 Å
• α: 103.85 ± 0.02°
• β: 94.753 ± 0.018°
• γ: 95.55 ± 0.02°
• Cell volume: 411 ± 0.2 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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 all reflections: 0.1294
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No