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Information card for entry 2109006
Preview
Coordinates | 2109006.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Pyrazinamide |
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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 | 5.128 ± 0.0014 Å |
b | 5.708 ± 0.0012 Å |
c | 9.857 ± 0.004 Å |
α | 97.45 ± 0.03° |
β | 98.04 ± 0.03° |
γ | 106.55 ± 0.02° |
Cell volume | 269.45 ± 0.15 Å3 |
Cell temperature | 122 K |
Ambient diffraction temperature | 122 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.054 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for significantly intense reflections | 0.0635 |
Weighted residual factors for all reflections included in the refinement | 0.0647 |
Goodness-of-fit parameter for significantly intense reflections | 2.85 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.6 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2109006.html
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Users of the data should acknowledge the original authors of the
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