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Information card for entry 4500178
Preview
| Coordinates | 4500178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | dihydrocarbamazepine saccharin |
|---|---|
| Formula | C22 H19 N3 O4 S |
| Calculated formula | C22 H19 N3 O4 S |
| SMILES | S1(=O)(=O)NC(=O)c2c1cccc2.O=C(N1c2ccccc2CCc2c1cccc2)N |
| Title of publication | Relative Enthalpy of Formation for Co-Crystals of Small Organic Molecules |
| Authors of publication | Oliveira, Mark A.; Peterson, Matthew L.; Davey, Roger J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 449 |
| a | 7.5822 ± 0.0012 Å |
| b | 25.215 ± 0.006 Å |
| c | 10.554 ± 0.003 Å |
| α | 90° |
| β | 105.878 ± 0.008° |
| γ | 90° |
| Cell volume | 1940.8 ± 0.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.15 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4500178.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. |
4500178.cif |
| 179532 | 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 4/50/01. |
4500178.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500178.cif |
| 34384 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500178 via cif-deposit CGI script. |
4500178.cif |
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Users of the data should acknowledge the original authors of the
structural data.