Information card for entry 7229791

Structure parameters

• Formula: C20 H14 F2 N2
• Calculated formula: C20 H14 F2 N2
• SMILES: C(=N\c1ccc(cc1)/N=C/c1c(cccc1)F)/c1c(cccc1)F
• 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: 6.9111 ± 0.0005 Å
• b: 11.5037 ± 0.0009 Å
• c: 10.0653 ± 0.0007 Å
• α: 90°
• β: 104.659 ± 0.008°
• γ: 90°
• Cell volume: 774.18 ± 0.1 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: 0.1126
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2189
• Weighted residual factors for all reflections included in the refinement: 0.2711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No