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Information card for entry 7205991
Preview
| Coordinates | 7205991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 3-fluorobenzoic acid 4-acetylpyridine |
|---|---|
| Formula | C14 H12 F N O3 |
| Calculated formula | C14 H12 F N O3 |
| SMILES | O=C(c1ccncc1)C.O=C(O)c1cccc(F)c1 |
| Title of publication | Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine |
| Authors of publication | Thomas, Lynne H.; Craig, Gavin A.; Gutmann, Matthias J.; Parkin, Andrew; Shankland, Kenneth; Wilson, Chick C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 3349 |
| a | 7.9892 ± 0.0015 Å |
| b | 6.9703 ± 0.0014 Å |
| c | 21.947 ± 0.004 Å |
| α | 90° |
| β | 95.67 ± 0.012° |
| γ | 90° |
| Cell volume | 1216.2 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0962 |
| Residual factor for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.2423 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205991.cif |
| 180390 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/59. |
7205991.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205991.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205991.cif |
| 21304 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7205985, 7205986, 7205987, 7205988, 7205989, 7205990, 7205991 via cif-deposit CGI script. |
7205991.cif |
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Users of the data should acknowledge the original authors of the
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