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Information card for entry 2109001
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Coordinates | 2109001.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 | 14.3433 ± 0.0009 Å |
b | 3.6086 ± 0.0002 Å |
c | 10.6023 ± 0.0007 Å |
α | 90° |
β | 100.982 ± 0.001° |
γ | 90° |
Cell volume | 538.72 ± 0.06 Å3 |
Cell temperature | 10 K |
Ambient diffraction temperature | 10 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0376 |
Residual factor for significantly intense reflections | 0.0333 |
Weighted residual factors for significantly intense reflections | 0.0462 |
Weighted residual factors for all reflections included in the refinement | 0.0467 |
Goodness-of-fit parameter for significantly intense reflections | 2.86 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.69 |
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/2109001.html
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Users of the data should acknowledge the original authors of the
structural data.