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Information card for entry 1546490
Preview
| Coordinates | 1546490.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Nicotinamide + 2Aminobenzoic Acid from EtOH |
|---|---|
| Formula | C13 H13 N3 O3 |
| Calculated formula | C13 H13 N3 O3 |
| SMILES | c1(ccccc1C(=O)O)N.c1ncccc1C(=O)N |
| 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 | 10.479 ± 0.002 Å |
| b | 4.9873 ± 0.0009 Å |
| c | 12.644 ± 0.003 Å |
| α | 90° |
| β | 109.361 ± 0.005° |
| γ | 90° |
| Cell volume | 623.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
1546490.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. |
1546490.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.