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Information card for entry 2109004
Preview
| Coordinates | 2109004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Pyrazinamide |
|---|---|
| Formula | C5 H5 N3 O |
| Calculated formula | C5 H5 N3 O |
| Title of publication | Dynamics and disorder: on the stability of pyrazinamide polymorphs |
| Authors of publication | Hoser, Anna Agnieszka; Rekis, Toms; Madsen, Anders Østergaard |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 3 Part 1 |
| Pages of publication | 416 - 424 |
| a | 7.173 ± 0.0017 Å |
| b | 3.65 ± 0.0013 Å |
| c | 10.686 ± 0.002 Å |
| α | 90° |
| β | 106.487 ± 0.017° |
| γ | 90° |
| Cell volume | 268.27 ± 0.13 Å3 |
| Cell temperature | 122 K |
| Ambient diffraction temperature | 122 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.0524 |
| Weighted residual factors for all reflections included in the refinement | 0.0545 |
| Goodness-of-fit parameter for significantly intense reflections | 2.24 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.81 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275937 (current) | 2022-06-09 | cif/ Adding structures of 2108999, 2109000, 2109001, 2109002, 2109003, 2109004, 2109005, 2109006 via cif-deposit CGI script. |
2109004.cif |
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Users of the data should acknowledge the original authors of the
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