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Information card for entry 4501691
Preview
| Coordinates | 4501691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H8 F2 N2 O2 |
|---|---|
| Calculated formula | C12 H8 F2 N2 O2 |
| SMILES | Fc1c(Nc2ncccc2C(=O)O)c(F)ccc1 |
| Title of publication | Enforcing Molecule’s π-Conjugation and Consequent Formation of the Acid−Acid Homosynthon over the Acid−Pyridine Heterosynthon in 2-Anilinonicotinic Acids |
| Authors of publication | Long, Sihui; Li, Tonglei |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 2465 |
| a | 7.25 ± 0.0001 Å |
| b | 14.252 ± 0.0003 Å |
| c | 10.689 ± 0.0002 Å |
| α | 90° |
| β | 90.843 ± 0.001° |
| γ | 90° |
| Cell volume | 1104.34 ± 0.03 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0548 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4501691.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4501691.cif |
| 179547 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/16. |
4501691.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501691.cif |
| 36038 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501691 via cif-deposit CGI script. |
4501691.cif |
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Users of the data should acknowledge the original authors of the
structural data.