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Information card for entry 4512302
Preview
| Coordinates | 4512302.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 Br N3 O |
|---|---|
| Calculated formula | C15 H16 Br N3 O |
| SMILES | [Br-].O=C(N1c2c(C=Cc3c1cccc3)cccc2)N.[NH4+] |
| Title of publication | Ionic Cocrystals of Pharmaceutical Compounds: Sodium Complexes of Carbamazepine |
| Authors of publication | Buist, Amanda R.; Kennedy, Alan R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 6508 |
| a | 11.0877 ± 0.0007 Å |
| b | 5.4381 ± 0.0004 Å |
| c | 24.663 ± 0.0019 Å |
| α | 90° |
| β | 101.058 ± 0.007° |
| γ | 90° |
| Cell volume | 1459.47 ± 0.18 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0842 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512302.cif |
| 179670 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/23. |
4512302.cif |
| 131337 | 2015-02-07 | cif/ Updating files of 4512299, 4512300, 4512301, 4512302, 4512303, 4512304 Original log message: Adding full bibliography for 4512299--4512304.cif. |
4512302.cif |
| 127347 | 2014-11-16 | cif/ Adding structures of 4512299, 4512300, 4512301, 4512302, 4512303, 4512304 via cif-deposit CGI script. |
4512302.cif |
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Users of the data should acknowledge the original authors of the
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