Information card for entry 7133984

Structure parameters

• Chemical name: 1-fluoro-3-(4-phenyl-2H-1,2,3-triazol-2-yl)isoquinoline
• Formula: C17 H11 F N4
• Calculated formula: C17 H11 F N4
• Title of publication: From Boom to Bloom: Synthesis of Diazidodifluoromethane, its Stability and Applicability in the ‘Click’ Reaction
• Authors of publication: Ziabko, Mykyta; Suikov, Sergeii; Filgas, Josef; Slavicek, Petr; Gazdurová, Michaela; Bednárová, Lucie; Matyáš, Robert; Klepetářová, Blanka; David, Tomáš; Beier, Petr
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 13.756 ± 0.0003 Å
• b: 6.4533 ± 0.0002 Å
• c: 16.5581 ± 0.0004 Å
• α: 90°
• β: 113.581 ± 0.0007°
• γ: 90°
• Cell volume: 1347.15 ± 0.06 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.1439
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0381
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No