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Information card for entry 4132213
Preview
| Coordinates | 4132213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 N2 O6 |
|---|---|
| Calculated formula | C14 H12 N2 O6 |
| SMILES | c1(ccc(cc1)O)C(=O)N.c1(C(=O)O)cc(ccc1)N(=O)=O |
| Title of publication | Acid···Amide Supramolecular Synthon in Cocrystals: From Spectroscopic Detection to Property Engineering. |
| Authors of publication | Saha, Subhankar; Desiraju, Gautam R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 20 |
| Pages of publication | 6361 - 6373 |
| a | 7.3427 ± 0.0019 Å |
| b | 16.733 ± 0.004 Å |
| c | 11.153 ± 0.003 Å |
| α | 90° |
| β | 97.192 ± 0.014° |
| γ | 90° |
| Cell volume | 1359.5 ± 0.6 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 | 0.0904 |
| Residual factor for significantly intense reflections | 0.0793 |
| Weighted residual factors for significantly intense reflections | 0.1989 |
| Weighted residual factors for all reflections included in the refinement | 0.2116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132213.cif |
| 242230 | 2019-11-26 | cif/ Adding structures of 4132209, 4132210, 4132211, 4132212, 4132213, 4132214, 4132215, 4132216, 4132217, 4132218, 4132219, 4132220, 4132221, 4132222, 4132223, 4132224, 4132225, 4132226, 4132227, 4132228 via cif-deposit CGI script. |
4132213.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.