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Information card for entry 4501819
Preview
| Coordinates | 4501819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H32 N6 O12 S4 |
|---|---|
| Calculated formula | C32 H32 N6 O12 S4 |
| SMILES | C1(=C(c2ccccc2S(=O)(=O)N1C)O)C(=O)Nc1ncc(s1)C.O=C(O)CCC(=O)O.c1cc2c(cc1)S(=O)(=O)N(C(=C2O)C(=O)Nc1ncc(s1)C)C |
| Title of publication | Supramolecular Architectures of Meloxicam Carboxylic Acid Cocrystals, a Crystal Engineering Case Study |
| Authors of publication | Cheney, Miranda L.; Weyna, David R.; Shan, Ning; Hanna, Mazen; Wojtas, Lukasz; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 4401 |
| a | 7.2315 ± 0.0004 Å |
| b | 8.4994 ± 0.0005 Å |
| c | 14.9383 ± 0.0008 Å |
| α | 82.741 ± 0.004° |
| β | 80.061 ± 0.003° |
| γ | 70.313 ± 0.004° |
| Cell volume | 849.21 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0714 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179549 (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 4/50/18. |
4501819.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501819.cif |
| 36126 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501814, 4501815, 4501816, 4501817, 4501818, 4501819 via cif-deposit CGI script. |
4501819.cif |
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Users of the data should acknowledge the original authors of the
structural data.