Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7219800
Preview
| Coordinates | 7219800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H7 F4 N |
|---|---|
| Calculated formula | C13 H7 F4 N |
| SMILES | C(=N\c1cc(c(cc1)F)F)/c1c(c(ccc1)F)F |
| Title of publication | A comprehensive understanding of the synthons involving C–H⋯F–C hydrogen bond(s) from structural and computational analyses |
| Authors of publication | Kaur, Gurpreet; Choudhury, Angshuman Roy |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 2949 |
| a | 9.756 ± 0.003 Å |
| b | 4.6737 ± 0.0015 Å |
| c | 11.257 ± 0.004 Å |
| α | 90° |
| β | 99.132 ± 0.017° |
| γ | 90° |
| Cell volume | 506.8 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219800.cif |
| 180529 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/98. |
7219800.cif |
| 134916 | 2015-04-06 | cif/ Updating files of 7219787, 7219788, 7219789, 7219790, 7219791, 7219792, 7219793, 7219794, 7219795, 7219796, 7219797, 7219798, 7219799, 7219800, 7219801, 7219802, 7219803, 7219804, 7219805, 7219806, 7219807, 7219808, 7219809, 7219810, 7219811, 7219812, 7219813, 7219814, 7219815, 7219816 Original log message: Adding full bibliography for 7219787--7219816.cif. |
7219800.cif |
| 133744 | 2015-03-10 | cif/ Adding structures of 7219787, 7219788, 7219789, 7219790, 7219791, 7219792, 7219793, 7219794, 7219795, 7219796, 7219797, 7219798, 7219799, 7219800, 7219801, 7219802, 7219803, 7219804, 7219805, 7219806, 7219807, 7219808, 7219809, 7219810, 7219811, 7219812, 7219813, 7219814, 7219815, 7219816 via cif-deposit CGI script. |
7219800.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.