Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206347
Preview
| Coordinates | 7206347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H18 N2 O3 S |
|---|---|
| Calculated formula | C17 H18 N2 O3 S |
| Title of publication | Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine. |
| Authors of publication | Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 28 |
| Pages of publication | 12808 - 12816 |
| a | 10.6987 ± 0.0002 Å |
| b | 12.4986 ± 0.0003 Å |
| c | 11.9748 ± 0.0003 Å |
| α | 90° |
| β | 91.067 ± 0.001° |
| γ | 90° |
| Cell volume | 1600.98 ± 0.06 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 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 | 0.0613 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206347.cif |
| 180394 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/63. |
7206347.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206347.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206347.cif |
| 23608 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206343, 7206344, 7206345, 7206346, 7206347 via cif-deposit CGI script. |
7206347.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.