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Information card for entry 1516194
Preview
| Coordinates | 1516194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | p-flurobenzoic acid |
|---|---|
| Formula | C7 H5 F O2 |
| Calculated formula | C7 H5 F O2 |
| SMILES | Fc1ccc(cc1)C(=O)O |
| Title of publication | Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. |
| Authors of publication | Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 45 |
| Pages of publication | 12852 - 12863 |
| a | 3.7041 ± 0.0002 Å |
| b | 6.2642 ± 0.0004 Å |
| c | 26.6604 ± 0.0017 Å |
| α | 90° |
| β | 92.96 ± 0.003° |
| γ | 90° |
| Cell volume | 617.78 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for all reflections included in the refinement | 0.057 |
| RFsqd | 0.025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.48 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516194.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516194.cif |
| 114239 | 2014-05-23 | cif/ Adding structures of 1516194 via cif-deposit CGI script. |
1516194.cif |
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Users of the data should acknowledge the original authors of the
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