Information card for entry 7105177

Structure parameters

• Formula: C15 H6 F4 N4
• Calculated formula: C15 H6 F4 N4
• SMILES: Fc1c(/N=C/c2ccc(cc2)C#C)c(F)c(F)c(N=N#N)c1F
• Title of publication: Copper-free cycloaddition of azide and alkyne in crystalline state facilitated by arene-perfluoroarene interactions.
• Authors of publication: Ni, Ben-Bo; Wang, Chong; Wu, Huixian; Pei, Jian; Ma, Yuguo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 782 - 784
• a: 6.1856 ± 0.0012 Å
• b: 7.2446 ± 0.0014 Å
• c: 29.281 ± 0.006 Å
• α: 90°
• β: 92.57 ± 0.03°
• γ: 90°
• Cell volume: 1310.8 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0545
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No