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Information card for entry 4510113
Preview
| Coordinates | 4510113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H15 N3 O4 |
|---|---|
| Calculated formula | C14 H15 N3 O4 |
| SMILES | O=N(=O)c1ccc(cc1)C(=O)[O-].[nH+]1ccc(N(C)C)cc1 |
| Title of publication | Combinatorial Exploration of the Structural Landscape of Acid–Pyridine Cocrystals |
| Authors of publication | Mukherjee, Arijit; Desiraju, Gautam R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 1375 |
| a | 11.2644 ± 0.0019 Å |
| b | 11.2611 ± 0.0019 Å |
| c | 21.64 ± 0.004 Å |
| α | 90° |
| β | 91.271 ± 0.006° |
| γ | 90° |
| Cell volume | 2744.3 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510113.cif |
| 179648 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01. |
4510113.cif |
| 106331 | 2014-03-15 | cif/ Adding structures of 4510097, 4510098, 4510099, 4510100, 4510101, 4510102, 4510103, 4510104, 4510105, 4510106, 4510107, 4510108, 4510109, 4510110, 4510111, 4510112, 4510113 via cif-deposit CGI script. |
4510113.cif |
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Users of the data should acknowledge the original authors of the
structural data.