Information card for entry 4028545

Structure parameters

• Formula: C8 H3 F6 N3
• Calculated formula: C8 H3 F6 N3
• SMILES: C(c1nc2c(c(C(F)(F)F)n1)[nH]cc2)(F)(F)F
• Title of publication: Four Mechanisms in the Reactions of 3-Aminopyrrole with 1,3,5-Triazines: Inverse Electron Demand Diels-Alder Cycloadditions vs SNAr Reactions via Uncatalyzed and Acid-Catalyzed Pathways
• Authors of publication: Michael De Rosa; David Arnold; Douglas Hartline
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8614 - 8623
• a: 12.113 ± 0.002 Å
• b: 16.639 ± 0.003 Å
• c: 4.8589 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 979.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.1039
• Weighted residual factors for significantly intense reflections: 0.3028
• Weighted residual factors for all reflections included in the refinement: 0.3289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No