Information card for entry 2017760

Structure parameters

• Chemical name: 2-{[(3-Fluorophenyl)amino]methylidene}-3-oxobutanenitrile
• Formula: C11 H9 F N2 O
• Calculated formula: C11 H9 F N2 O
• Title of publication: 2-{[(3-Fluorophenyl)amino]methylidene}-3-oxobutanenitrile and 5-{[(3-fluorophenyl)amino]methylidene}-2,2-dimethyl-1,3-dioxane-4,6-dione: X-ray and DFT studies
• Authors of publication: Langer, Vratislav; Mach, Pavol; Smrčok, Ľubomír; Milata, Viktor; Plevová, Kristína
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o392 - o395
• a: 13.907 ± 0.002 Å
• b: 5.0357 ± 0.0008 Å
• c: 14.233 ± 0.002 Å
• α: 90°
• β: 108.946 ± 0.004°
• γ: 90°
• Cell volume: 942.8 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes