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Information card for entry 4509213
Preview
| Coordinates | 4509213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | carbamazepine:4-hydroxybenzoic acid cocrystal, form A (1:1) |
|---|---|
| Chemical name | 5H-Dibenz(b,f)azepine-5-carboxamide 4-hydroxybenzoic acid |
| Formula | C22 H18 N2 O4 |
| Calculated formula | C22 H18 N2 O4 |
| SMILES | c12ccccc1C=Cc1ccccc1N2C(=O)N.c1(ccc(cc1)O)C(=O)O |
| Title of publication | Analysis of 50 Crystal Structures Containing Carbamazepine Using theMaterialsModule ofMercury CSD |
| Authors of publication | Childs, Scott L.; Wood, Peter A.; Rodríguez-Hornedo, Naír; Reddy, L. Sreenivas; Hardcastle, Kenneth I. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | 1869 |
| a | 7.0994 ± 0.0003 Å |
| b | 12.7087 ± 0.0006 Å |
| c | 20.1105 ± 0.0009 Å |
| α | 90° |
| β | 91.87 ± 0.002° |
| γ | 90° |
| Cell volume | 1813.49 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0303 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179628 (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 4/50/92. |
4509213.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4509213.cif |
| 97168 | 2014-01-29 | cif/ Adding structures of 4509211, 4509212, 4509213, 4509214, 4509215, 4509216, 4509217, 4509218, 4509219, 4509220, 4509221, 4509222, 4509223 via cif-deposit CGI script. |
4509213.cif |
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Users of the data should acknowledge the original authors of the
structural data.