Information card for entry 7229788

Structure parameters

• Formula: C20 H12 F4 N2
• Calculated formula: C20 H12 F4 N2
• SMILES: C(=N\c1cc(cc(c1)F)F)/c1ccc(/C=N/c2cc(cc(c2)F)F)cc1
• Title of publication: Structural and computational understanding of weak interactions in “bridge-flipped” isomeric tetrafluoro-bis-benzylideneanilines
• Authors of publication: Dhingra, Shallu; Barman, Dibya Jyoti; Yadav, Hare Ram; Eyyathiyil, Jusaina; Bhowmik, Prasanta; Kaur, Parmeet; Adhikari, Debashis; Roy Choudhury, Angshuman
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 6
• Pages of publication: 716
• a: 10.0684 ± 0.0006 Å
• b: 3.758 ± 0.0002 Å
• c: 20.6855 ± 0.0012 Å
• α: 90°
• β: 91.012 ± 0.005°
• γ: 90°
• Cell volume: 782.56 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No