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Information card for entry 4503359
Preview
| Coordinates | 4503359.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | CBZ-SAC II |
|---|---|
| Chemical name | Carbamazepine Saccharin cocrystal Form II |
| Formula | C22 H17 N3 O4 S |
| Calculated formula | C22 H17 N3 O4 S |
| SMILES | S1(=O)(=O)NC(=O)c2ccccc12.O=C(N1c2ccccc2C=Cc2ccccc12)N |
| Title of publication | Polymorphism in Carbamazepine Cocrystals. |
| Authors of publication | Porter, 3rd, William W; Elie, Sophia C.; Matzger, Adam J. |
| Journal of publication | Crystal growth & design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 14 - 16 |
| a | 35.7188 ± 0.001 Å |
| b | 6.8367 ± 0.0002 Å |
| c | 16.1114 ± 0.0005 Å |
| α | 90° |
| β | 98.026 ± 0.002° |
| γ | 90° |
| Cell volume | 3895.8 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1057 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.183 |
| Weighted residual factors for all reflections included in the refinement | 0.2058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503359.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4503359.cif |
| 179564 | 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 4/50/33. |
4503359.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503359.cif |
| 41498 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503359 via cif-deposit CGI script. |
4503359.cif |
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Users of the data should acknowledge the original authors of the
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