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Information card for entry 4502676
Preview
| Coordinates | 4502676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Form I 1:1 cocrystal of ethenzamide and 3,5-dinitrobenzoic acid |
|---|---|
| Chemical name | Form I 1:1 cocrystal of ethenzamide and 3,5-dinitrobenzoic acid |
| Formula | C16 H15 N3 O8 |
| Calculated formula | C16 H15 N3 O8 |
| SMILES | O(c1c(C(=O)N)cccc1)CC.O=N(=O)c1cc(cc(c1)C(=O)O)N(=O)=O |
| Title of publication | Polymorphs and Solvates of a Cocrystal Involving an Analgesic Drug, Ethenzamide, and 3,5-Dinitrobenzoic Acid |
| Authors of publication | Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 2229 |
| a | 7.7552 ± 0.0016 Å |
| b | 14.875 ± 0.003 Å |
| c | 14.587 ± 0.003 Å |
| α | 90° |
| β | 99.28 ± 0.03° |
| γ | 90° |
| Cell volume | 1660.7 ± 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 | 0.0554 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1334 |
| Weighted residual factors for all reflections included in the refinement | 0.1342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179557 (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 4/50/26. |
4502676.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. |
4502676.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502676.cif |
| 36512 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502676, 4502677, 4502678, 4502679, 4502680, 4502681, 4502682, 4502683, 4502684, 4502685 via cif-deposit CGI script. |
4502676.cif |
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Users of the data should acknowledge the original authors of the
structural data.