Information card for entry 7109923

Structure parameters

• Formula: C15 H6 F4 N4 O
• Calculated formula: C15 H5 F4 N4 O
• SMILES: C(=O)(c1c(c(c(c(c1F)F)N=N#N)F)F)Nc1ccc(cc1)C#C
• Title of publication: Pressure accelerated 1,3-dipolar cycloaddition of azide and alkyne groups in crystals
• Authors of publication: Ben-Bo Ni; Kai Wang; Qifan Yan; Hao Chen; Yuguo Ma; Bo Zou
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10130
• a: 6.1396 ± 0.0012 Å
• b: 7.5599 ± 0.0015 Å
• c: 30.535 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1417.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No