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Information card for entry 4506798
Preview
| Coordinates | 4506798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1:1 Cocrystal of nitrofurantoin and 3-aminobenzoic acid |
|---|---|
| Chemical name | 1:1 Cocrystal of nitrofurantoin and 3-aminobenzoic acid |
| Formula | C15 H13 N5 O7 |
| Calculated formula | C15 H13 N5 O7 |
| SMILES | O=C1NC(=O)N(/N=C/c2oc(N(=O)=O)cc2)C1.Nc1cc(C(=O)O)ccc1 |
| Title of publication | Co-Crystals and Co-Crystal Hydrates of the Antibiotic Nitrofurantoin: Structural Studies and Physicochemical Properties |
| Authors of publication | Vangala, Venu R.; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 5925 |
| a | 9.1485 ± 0.0018 Å |
| b | 9.4656 ± 0.0019 Å |
| c | 9.903 ± 0.002 Å |
| α | 107.39 ± 0.03° |
| β | 98.66 ± 0.03° |
| γ | 97.17 ± 0.03° |
| Cell volume | 795.8 ± 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 | 0.0654 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179603 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/67. |
4506798.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4506798.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506798.cif |
| 71823 | 2013-01-21 | cif/ Adding structures of 4506798, 4506799, 4506800, 4506801, 4506802, 4506803, 4506804, 4506805 via cif-deposit CGI script. |
4506798.cif |
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Users of the data should acknowledge the original authors of the
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