Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512301
Preview
| Coordinates | 4512301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H70 Br4 I2 N11 Na O5 |
|---|---|
| Calculated formula | C88 H70 Br4 I2 N11 Na O5 |
| SMILES | C1=Cc2ccccc2N(c2c1cccc2)C(=[O][Na]([O]=C(N)N1c2c(C=Cc3c1cccc3)cccc2)([O]=C(N)N1c2c(C=Cc3c1cccc3)cccc2)([O]=C(N)N1c2c(C=Cc3c1cccc3)cccc2)[O]=C(N)N1c2ccccc2C=Cc2c1cccc2)N.[I-](Br)Br.[I-](Br)Br.c12ccccc1cc1c(cccc1)[nH+]2 |
| 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 | 10.2171 ± 0.0005 Å |
| b | 14.4369 ± 0.0006 Å |
| c | 27.5476 ± 0.0012 Å |
| α | 91.841 ± 0.003° |
| β | 96.689 ± 0.004° |
| γ | 90.972 ± 0.004° |
| Cell volume | 4032.7 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.145 |
| Residual factor for significantly intense reflections | 0.0847 |
| Weighted residual factors for significantly intense reflections | 0.1678 |
| Weighted residual factors for all reflections included in the refinement | 0.2027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179670 (current) | 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. |
4512301.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. |
4512301.cif |
| 127347 | 2014-11-16 | cif/ Adding structures of 4512299, 4512300, 4512301, 4512302, 4512303, 4512304 via cif-deposit CGI script. |
4512301.cif |
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.