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Information card for entry 7200729
Preview
| Coordinates | 7200729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C11 H5 F4 N O |
|---|---|
| Calculated formula | C11 H5 F4 N O |
| SMILES | Fc1c2ccc(cc2c(F)c(F)c1F)C(=O)N |
| Title of publication | Competition between hydrogen bonding and arene–perfluoroarene stacking. X-Ray diffraction and molecular simulation on 5,6,7,8-tetrafluoro-2-naphthoic acid and 5,6,7,8-tetrafluoro-2-naphthamide crystals |
| Authors of publication | Cozzi, Franco; Bacchi, Sergio; Filippini, Giuseppe; Pilati, Tullio; Gavezzotti, Angelo |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 1122 |
| a | 4.9553 ± 0.001 Å |
| b | 7.3353 ± 0.0015 Å |
| c | 13.504 ± 0.003 Å |
| α | 96.42 ± 0.01° |
| β | 97.36 ± 0.01° |
| γ | 100.81 ± 0.01° |
| Cell volume | 473.5 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7200729.cif |
| 202017 | 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. |
7200729.cif |
| 180338 | 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 7/20/07. |
7200729.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200729.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200729.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200729.cif |
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Users of the data should acknowledge the original authors of the
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