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Information card for entry 1546492
Preview
| Coordinates | 1546492.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Nicotinamide 4-Fluorobenzoic Acid Cocrystal |
|---|---|
| Chemical name | Nicotinamide 4-Fluorobenzoic Acid |
| Formula | C13 H11 F N2 O3 |
| Calculated formula | C13 H11 F N2 O3 |
| SMILES | OC(=O)c1ccc(cc1)F.O=C(N)c1cnccc1 |
| Title of publication | Will they co-crystallize? |
| Authors of publication | Wicker, Jerome G. P.; Crowley, Lorraine M.; Robshaw, Oliver; Little, Edmund J.; Stokes, Stephen P.; Cooper, Richard I.; Lawrence, Simon E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 36 |
| Pages of publication | 5336 - 5340 |
| a | 13.629 ± 0.016 Å |
| b | 7.151 ± 0.008 Å |
| c | 13.651 ± 0.015 Å |
| α | 90° |
| β | 115.649 ± 0.017° |
| γ | 90° |
| Cell volume | 1199 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0609 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282777 (current) | 2023-04-20 | cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M. |
1546492.cif |
| 198498 | 2017-07-06 | cif/ Adding structures of 1546484, 1546485, 1546486, 1546487, 1546488, 1546489, 1546490, 1546491, 1546492, 1546493, 1546494, 1546495, 1546496 via cif-deposit CGI script. |
1546492.cif |
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Users of the data should acknowledge the original authors of the
structural data.