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Information card for entry 1516980
Preview
| Coordinates | 1516980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 N4 O4 |
|---|---|
| Calculated formula | C14 H14 N4 O4 |
| SMILES | O=C(Nc1c(cc(cc1)C)C(=O)O)Nc1[nH]c(=O)cc(n1)C |
| Title of publication | Supramolecular chemistry with ureido-benzoic acids |
| Authors of publication | Appel, Wilco P. J.; Nieuwenhuizen, Marko M. L.; Lutz, Martin; de Waal, Bas F. M.; Palmans, Anja R. A.; Meijer, E. W. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 3735 |
| a | 7.16538 ± 0.00016 Å |
| b | 8.2062 ± 0.00019 Å |
| c | 11.6136 ± 0.0003 Å |
| α | 85.818 ± 0.001° |
| β | 88.406 ± 0.001° |
| γ | 82.354 ± 0.001° |
| Cell volume | 674.9 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
1516980.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. |
1516980.cif |
| 123383 | 2014-09-08 | cif/ Updating files of 1516980 Original log message: Adding full bibliography for 1516980.cif. |
1516980.cif |
| 119805 | 2014-07-09 | cif/ Adding structures of 1516980 via cif-deposit CGI script. |
1516980.cif |
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