Information card for entry 4506893

Structure parameters

• Chemical name: 2-fluoro-N-(4-fluorobenzylidene)aniline
• Formula: C13 H9 F2 N
• Calculated formula: C13 H9 F2 N
• SMILES: Fc1ccc(/C=N/c2c(F)cccc2)cc1
• Title of publication: Structural Investigation of Weak Intermolecular Interactions in Fluorine Substituted IsomericN-Benzylideneanilines
• Authors of publication: Kaur, Gurpreet; Panini, Piyush; Chopra, Deepak; Roy Choudhury, Angshuman
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 5096
• a: 6.0664 ± 0.0003 Å
• b: 14.14 ± 0.0005 Å
• c: 12.0036 ± 0.0005 Å
• α: 90°
• β: 90.228 ± 0.002°
• γ: 90°
• Cell volume: 1029.65 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No