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Information card for entry 4509220
Preview
| Coordinates | 4509220.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | carbamazepine host structure with DL-tartaric acid removed |
|---|---|
| Chemical name | 5H-Dibenz(b,f)azepine-5-carboxamide DL-tartaric acid |
| Formula | C15 H12 N2 O |
| Calculated formula | C15 H12 N2 O |
| SMILES | c12ccccc1C=Cc1ccccc1N2C(=O)N |
| 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 | 10.3006 ± 0.0009 Å |
| b | 26.972 ± 0.002 Å |
| c | 5.0718 ± 0.0004 Å |
| α | 90° |
| β | 104.235 ± 0.006° |
| γ | 90° |
| Cell volume | 1365.82 ± 0.19 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1859 |
| Weighted residual factors for all reflections included in the refinement | 0.1954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
4509220.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. |
4509220.cif |
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Users of the data should acknowledge the original authors of the
structural data.