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Information card for entry 4509212
Preview
| Coordinates | 4509212.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | carbamazepine:acidpic acid cocrystal (2:1) |
|---|---|
| Chemical name | 5H-Dibenz(b,f)azepine-5-carboxamide adipic acid' |
| Formula | C18 H17 N2 O3 |
| Calculated formula | C18 H17 N2 O3 |
| 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 | 7.3375 ± 0.0008 Å |
| b | 14.7716 ± 0.0017 Å |
| c | 15.8886 ± 0.0018 Å |
| α | 69.376 ± 0.008° |
| β | 84.178 ± 0.009° |
| γ | 88.266 ± 0.009° |
| Cell volume | 1603.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1665 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1266 |
| Weighted residual factors for all reflections included in the refinement | 0.1955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
4509212.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 {}' |
4509212.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. |
4509212.cif |
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Users of the data should acknowledge the original authors of the
structural data.