Information card for entry 7208847

Structure parameters

• Formula: C13 H7 F4 I N4 O2
• Calculated formula: C13 H7 F4 I N4 O2
• SMILES: Ic1ccc([NH3+])cc1.Fc1c(N=N#N)c(F)c(F)c(c1F)C(=O)[O-]
• 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: 7.2406 ± 0.0014 Å
• b: 6.3111 ± 0.0011 Å
• c: 16.211 ± 0.003 Å
• α: 90°
• β: 98.719 ± 0.007°
• γ: 90°
• Cell volume: 732.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No