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Information card for entry 7155284
Preview
| Coordinates | 7155284.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H11 B F3 N2 O1.5 S |
|---|---|
| Calculated formula | C14 H11 B F3 N2 O1.5 S |
| SMILES | S=C1N(c2ccc(cc2)C(F)(F)F)B(O)c2c(N1)cccc2.O |
| Title of publication | Biasing hydrogen bond donating host systems towards chemical warfare agent recognition. |
| Authors of publication | Hiscock, Jennifer R.; Wells, Neil J.; Ede, Jayne A.; Gale, Philip A.; Sambrook, Mark R. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 40 |
| Pages of publication | 9560 - 9567 |
| a | 9.018 ± 0.002 Å |
| b | 12.159 ± 0.003 Å |
| c | 14.878 ± 0.004 Å |
| α | 107.953 ± 0.002° |
| β | 95.582 ± 0.002° |
| γ | 107.978 ± 0.003° |
| Cell volume | 1442.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.886 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155284.cif |
| 192220 | 2017-02-17 | cif/7 Fixing Z values and formulae |
7155284.cif |
| 188305 | 2016-11-08 | cif/ Updating files of 7155284, 7155285 Original log message: Adding full bibliography for 7155284--7155285.cif. |
7155284.cif |
| 186670 | 2016-09-21 | cif/ Adding structures of 7155284, 7155285 via cif-deposit CGI script. |
7155284.cif |
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Users of the data should acknowledge the original authors of the
structural data.