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Information card for entry 4500307
Preview
| Coordinates | 4500307.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-hydroxy3-nitrobenzoic acid/benzamide co-crystal |
|---|---|
| Formula | C14 H12 N2 O6 |
| Calculated formula | C14 H12 N2 O6 |
| SMILES | Oc1ccc(C(=O)O)cc1N(=O)=O.O=C(N)c1ccccc1 |
| Title of publication | Making Benzamide Cocrystals with Benzoic Acids: The Influence of Chemical Structure. |
| Authors of publication | Seaton, Colin C.; Parkin, Andrew |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 1502 |
| a | 8.6105 ± 0.0007 Å |
| b | 5.0229 ± 0.0003 Å |
| c | 30.253 ± 0.005 Å |
| α | 90° |
| β | 98.77 ± 0.01° |
| γ | 90° |
| Cell volume | 1293.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0601 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179534 (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 4/50/03. |
4500307.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500307.cif |
| 34441 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500305, 4500306, 4500307, 4500308, 4500309 via cif-deposit CGI script. |
4500307.cif |
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Users of the data should acknowledge the original authors of the
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