Information card for entry 4024039

Structure parameters

• Formula: C11 H6 F5 N3 O2
• Calculated formula: C11 H6 F5 N3 O2
• SMILES: C(=O)(/C(=C(NC)\O)C#N)Nc1c(c(c(c(c1F)F)F)F)F
• Title of publication: Enols of Substituted Cyanomalonamides
• Authors of publication: Ahmad Basheer; Hiroshi Yamataka; Salai Cheettu Ammal; Zvi Rappoport
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5297 - 5312
• a: 13.8073 ± 0.0016 Å
• b: 25.597 ± 0.003 Å
• c: 14.0108 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4951.8 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.297
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No