Information card for entry 7229796

Structure parameters

• Formula: C20 H12 F4 N2
• Calculated formula: C20 H12 F4 N2
• SMILES: C(=N\c1c(cccc1F)F)/c1ccc(/C=N/c2c(cccc2F)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: 15.229 ± 0.016 Å
• b: 3.914 ± 0.003 Å
• c: 13.287 ± 0.011 Å
• α: 90°
• β: 102.54 ± 0.04°
• γ: 90°
• Cell volume: 773.1 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.127
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2369
• Weighted residual factors for all reflections included in the refinement: 0.2914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No