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Information card for entry 7229791
Preview
| Coordinates | 7229791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229791.cif |
| 229010 | 2019-11-17 | cif/ Updating files of 7229788, 7229789, 7229790, 7229791, 7229792, 7229793, 7229794, 7229795, 7229796, 7229797, 7229798 Original log message: Adding full bibliography for 7229788--7229798.cif. |
7229791.cif |
| 204534 | 2017-12-27 | cif/ Adding structures of 7229788, 7229789, 7229790, 7229791, 7229792, 7229793, 7229794, 7229795, 7229796, 7229797, 7229798 via cif-deposit CGI script. |
7229791.cif |
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Users of the data should acknowledge the original authors of the
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