Information card for entry 7208848

Structure parameters

• Formula: C15 H10 F4 N4 O3
• Calculated formula: C15 H10 F4 N4 O3
• SMILES: Fc1c(N=N#N)c(F)c(F)c(c1F)C(=O)O.O=C(C)c1ccc(N)cc1
• Title of publication: Pressure-accelerated copper-free cycloaddition of azide and alkyne groups pre-organized in the crystalline state at room temperature
• Authors of publication: Chen, Hao; Ni, Ben-Bo; Gao, Fan; Ma, Yuguo
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2703
• a: 5.7206 ± 0.0011 Å
• b: 10.897 ± 0.002 Å
• c: 12.306 ± 0.003 Å
• α: 86.6 ± 0.03°
• β: 84.86 ± 0.03°
• γ: 80.87 ± 0.03°
• Cell volume: 753.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0604
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No