Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516576
Preview
| Coordinates | 4516576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | pyrazine |
|---|---|
| Chemical name | pyrazine phase IV |
| Formula | C4 H4 N2 |
| Calculated formula | C4 H4 N2 |
| SMILES | c1nccnc1 |
| Title of publication | Discrete CH···N Bonded Patterns Modified by Temperature and Pressure in Four Pyrazine Polymorphs |
| Authors of publication | Patyk, Ewa; Podsiadło, Marcin; Katrusiak, Andrzej |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 12 |
| Pages of publication | 5670 |
| a | 9.313 ± 0.014 Å |
| b | 5.683 ± 0.013 Å |
| c | 3.583 ± 0.004 Å |
| α | 90° |
| β | 93.1 ± 0.11° |
| γ | 90° |
| Cell volume | 189.4 ± 0.6 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 1160000 kPa |
| Number of distinct elements | 3 |
| 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 | 0.0765 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.22 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231383 (current) | 2019-11-22 | cif/ Adding structures of 4516568, 4516569, 4516570, 4516571, 4516572, 4516573, 4516574, 4516575, 4516576, 4516577, 4516578 via cif-deposit CGI script. |
4516576.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.