Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514129
Preview
| Coordinates | 1514129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | phenobarbital dichloromethane monosolvate |
|---|---|
| Formula | C13 H14 Cl2 N2 O3 |
| Calculated formula | C13 H14 Cl2 N2 O3 |
| SMILES | N1C(=O)NC(=O)C(C1=O)(CC)c1ccccc1.ClCCl |
| Title of publication | New solvates of an old drug compound (phenobarbital): structure and stability. |
| Authors of publication | Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 12 |
| Pages of publication | 3267 - 3280 |
| a | 8.698 ± 0.0005 Å |
| b | 11.9681 ± 0.0006 Å |
| c | 14.259 ± 0.0007 Å |
| α | 90° |
| β | 97.47 ± 0.005° |
| γ | 90° |
| Cell volume | 1471.74 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514129.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514129.cif |
| 108235 | 2014-03-29 | cif/ Adding structures of 1514127, 1514128, 1514129, 1514130, 1514131, 1514132 via cif-deposit CGI script. |
1514129.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.