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Information card for entry 7209111
Preview
| Coordinates | 7209111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1:1 nitrofurantoin and 4-picoline |
|---|---|
| Chemical name | 1:1 nitrofurantoin and 4-picoline |
| Formula | C14 H13 N5 O5 |
| Calculated formula | C14 H13 N5 O5 |
| SMILES | o1c(/C=N/N2CC(=O)NC2=O)ccc1N(=O)=O.n1ccc(cc1)C |
| Title of publication | The solvates and salt of antibiotic agent, nitrofurantoin: structural, thermochemical and desolvation studies |
| Authors of publication | Vangala, Venu R.; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 5 |
| Pages of publication | 878 |
| a | 14.84 ± 0.003 Å |
| b | 8.0152 ± 0.0016 Å |
| c | 12.951 ± 0.003 Å |
| α | 90° |
| β | 91.12 ± 0.03° |
| γ | 90° |
| Cell volume | 1540.2 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.1049 |
| Residual factor for significantly intense reflections | 0.0847 |
| Weighted residual factors for significantly intense reflections | 0.1879 |
| Weighted residual factors for all reflections included in the refinement | 0.2019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209111.cif |
| 180422 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/91. |
7209111.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7209111.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7209111.cif |
| 73586 | 2013-02-20 | cif/ Adding structures of 7209107, 7209108, 7209109, 7209110, 7209111, 7209112, 7209113, 7209114 via cif-deposit CGI script. |
7209111.cif |
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