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Information card for entry 7209112
Preview
| Coordinates | 7209112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1:1:1 cocrystal of nitrofurantoin, 2-pyridone and acetonitrile |
|---|---|
| Chemical name | 1:1:1 nitrofurantoin, 2-pyridone and acetonitrile |
| Formula | C15 H14 N6 O6 |
| Calculated formula | C15 H14 N6 O6 |
| SMILES | o1c(N(=O)=O)ccc1/C=N/N1CC(=O)NC1=O.c1c(=O)[nH]ccc1.CC#N |
| 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 | 8.1736 ± 0.0016 Å |
| b | 9.3544 ± 0.0019 Å |
| c | 11.894 ± 0.002 Å |
| α | 103.46 ± 0.03° |
| β | 109.31 ± 0.03° |
| γ | 90.14 ± 0.03° |
| Cell volume | 831.5 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0642 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1714 |
| Weighted residual factors for all reflections included in the refinement | 0.1744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180422 (current) | 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. |
7209112.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7209112.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7209112.cif |
| 73586 | 2013-02-20 | cif/ Adding structures of 7209107, 7209108, 7209109, 7209110, 7209111, 7209112, 7209113, 7209114 via cif-deposit CGI script. |
7209112.cif |
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Users of the data should acknowledge the original authors of the
structural data.