Information card for entry 7218287

Structure parameters

• Formula: C20 H13 F4 N3 O4
• Calculated formula: C20 H13 F4 N3 O4
• SMILES: Fc1c(N=N#N)c(F)c(F)c(c1F)C(=O)OCCCCOC(=O)c1ccc(cc1)C#C
• Title of publication: Metal-free 1,3-dipolar cycloaddition polymerization via prearrangement of azide and alkyne in the solid state
• Authors of publication: Meng, Xiao; Chen, Hao; Xu, Shu; Ma, Yuguo
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 9983
• a: 7.5088 ± 0.0015 Å
• b: 10.929 ± 0.002 Å
• c: 12.823 ± 0.003 Å
• α: 112.78 ± 0.03°
• β: 93.81 ± 0.03°
• γ: 105.56 ± 0.03°
• Cell volume: 917.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No