Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021730
Preview
| Coordinates | 2021730.cif |
|---|---|
| Structure factors | 2021730.hkl |
| Original IUCr paper | HTML |
| Common name | Carbamazepine‒3,5-dinitrobenzoic acid (1/1) |
|---|---|
| Chemical name | 5<i>H</i>-Dibenzo[<i>b</i>,<i>f</i>]azepine-5-carboxamide‒3,5-dinitrobenzoic acid (1/1) |
| Formula | C22 H16 N4 O7 |
| Calculated formula | C22 H16 N4 O7 |
| SMILES | O=C(N1c2ccccc2C=Cc2ccccc12)N.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)O |
| Title of publication | Crystal structure and energetic features of the cocrystal of carbamazepine with 3,5-dinitrobenzoic acid |
| Authors of publication | Pawledzio, Sylwia; Trzybiński, Damian; Woźniak, Krzysztof |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| a | 10.7545 ± 0.0003 Å |
| b | 6.47168 ± 0.00018 Å |
| c | 30.0313 ± 0.0009 Å |
| α | 90° |
| β | 96.456 ± 0.003° |
| γ | 90° |
| Cell volume | 2076.91 ± 0.1 Å3 |
| Cell temperature | 294.76 ± 0.1 K |
| Ambient diffraction temperature | 294.76 ± 0.1 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217274 (current) | 2019-07-26 | cif/ hkl/ Adding structures of 2021730 via cif-deposit CGI script. |
2021730.cif 2021730.hkl |
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.