Information card for entry 7217150

Structure parameters

• Chemical name: <i>N,N'</i>-<i>bis</i>[(3-fluorophenyl)methylene]-1,4-benzenediamine
• Formula: C20 H14 F2 N2
• Calculated formula: C20 H14 F2 N2
• SMILES: c1(cc(F)ccc1)/C=N/c1ccc(cc1)/N=C/c1cc(ccc1)F
• Title of publication: Molecular symmetry and fluorine-containing supramolecular synthons as structure-differentiating agents in some “bridge-flipped” isomeric bis-benzylideneanilines
• Authors of publication: Ojala, William H.; Balidemaj, Barjeta; Johnson, Jenna A.; Larson, Sarah N.; Ojala, Charles R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 7226
• a: 17.2826 ± 0.0017 Å
• b: 6.1796 ± 0.0006 Å
• c: 7.0765 ± 0.0007 Å
• α: 90°
• β: 92.71 ± 0.001°
• γ: 90°
• Cell volume: 754.92 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No