Information card for entry 4034586

Structure parameters

• Formula: C12 H7 F6 N3
• Calculated formula: C12 H7 F6 N3
• SMILES: FC(F)(F)c1nc2n3c(=NCC3)ccc2c(C(F)(F)F)c1
• Title of publication: Development of Turn-On Probes for Acids Triggered by Aromaticity Enhancement Using Tricyclic Amidine Derivatives.
• Authors of publication: Matsumoto, Shota; Fuchi, Yasufumi; Usui, Kazuteru; Hirai, Go; Karasawa, Satoru
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6612 - 6622
• a: 4.7639 ± 0.0003 Å
• b: 10.5335 ± 0.0006 Å
• c: 23.7167 ± 0.0013 Å
• α: 90°
• β: 94.668 ± 0.007°
• γ: 90°
• Cell volume: 1186.17 ± 0.12 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No