Information card for entry 4033587

Structure parameters

• Formula: C9 H5 F6 N3 O
• Calculated formula: C9 H5 F6 N3 O
• SMILES: O=N1c2c(NC(N=1)(C(F)(F)F)C(F)(F)F)cccc2
• Title of publication: 3-Substituted Benzo[ e][1,2,4]triazines: Synthesis and Electronic Effects of the C(3) Substituent.
• Authors of publication: Bodzioch, Agnieszka; Pomikło, Dominika; Celeda, Małgorzata; Pietrzak, Anna; Kaszyński, Piotr
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 10
• Pages of publication: 6377 - 6394
• a: 10.9239 ± 0.0002 Å
• b: 22.6975 ± 0.0004 Å
• c: 8.8845 ± 0.0002 Å
• α: 90°
• β: 106.788 ± 0.002°
• γ: 90°
• Cell volume: 2108.98 ± 0.07 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No