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Information card for entry 7118805
Preview
| Coordinates | 7118805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Phenobarbital |
|---|---|
| Formula | C12 H12 N2 O3 |
| Calculated formula | C12 H12 N2 O3 |
| SMILES | O=C1NC(=O)C(C(=O)N1)(c1ccccc1)CC |
| Title of publication | Polymorphism in phenobarbital: discovery of a new polymorph and crystal structure of elusive form V. |
| Authors of publication | Roy, Saikat; Goud, N. Rajesh; Matzger, Adam J. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 23 |
| Pages of publication | 4389 - 4392 |
| a | 13.0764 ± 0.0003 Å |
| b | 6.7268 ± 0.0001 Å |
| c | 26.5912 ± 0.0018 Å |
| α | 90° |
| β | 99.083 ± 0.007° |
| γ | 90° |
| Cell volume | 2309.69 ± 0.17 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1093 |
| Residual factor for significantly intense reflections | 0.0876 |
| Weighted residual factors for significantly intense reflections | 0.2194 |
| Weighted residual factors for all reflections included in the refinement | 0.2379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.401 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118805.cif |
| 181575 | 2016-04-05 | cif/ Updating files of 7118805, 7118806 Original log message: Adding full bibliography for 7118805--7118806.cif. |
7118805.cif |
| 176987 | 2016-02-26 | cif/ Adding structures of 7118805, 7118806 via cif-deposit CGI script. |
7118805.cif |
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Users of the data should acknowledge the original authors of the
structural data.