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Information card for entry 1546487
Preview
| Coordinates | 1546487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Urea and 2-Nitrobenzoic Acid |
|---|---|
| Formula | C8 H9 N3 O5 |
| Calculated formula | C8 H9 N3 O5 |
| SMILES | C(=O)(N)N.N(=O)(=O)c1cc(ccc1)C(=O)O |
| 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 | 8.084 ± 0.004 Å |
| b | 12.756 ± 0.006 Å |
| c | 9.49 ± 0.004 Å |
| α | 90° |
| β | 93.543 ± 0.012° |
| γ | 90° |
| Cell volume | 976.7 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1156 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for significantly intense reflections | 0.176 |
| Weighted residual factors for all reflections included in the refinement | 0.2452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| 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. |
1546487.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. |
1546487.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.