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Information card for entry 1546488
Preview
| Coordinates | 1546488.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Nicotinamide + mToluic Acid from EtOH |
|---|---|
| Formula | C22 H22 N2 O5 |
| Calculated formula | C22 H22 N2 O5 |
| SMILES | c1ncccc1C(=O)N.c1ccc(cc1C(=O)O)C.c1ccc(cc1C(=O)O)C |
| 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 | 10.878 ± 0.003 Å |
| b | 12.704 ± 0.004 Å |
| c | 15.328 ± 0.005 Å |
| α | 90° |
| β | 107.034 ± 0.009° |
| γ | 90° |
| Cell volume | 2025.3 ± 1.1 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1629 |
| Residual factor for significantly intense reflections | 0.0672 |
| Weighted residual factors for significantly intense reflections | 0.1559 |
| Weighted residual factors for all reflections included in the refinement | 0.2008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
1546488.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. |
1546488.cif |
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Users of the data should acknowledge the original authors of the
structural data.