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Information card for entry 4516573
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Coordinates | 4516573.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | pyrazine |
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Chemical name | pyrazine phase III |
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 | 9.312 ± 0.013 Å |
b | 5.835 ± 0.009 Å |
c | 3.743 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 203.4 ± 0.5 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Ambient diffracton pressure | 690000 kPa |
Number of distinct elements | 3 |
Space group number | 58 |
Hermann-Mauguin space group symbol | P m n n |
Hall space group symbol | -P 2n 2 |
Residual factor for all reflections | 0.1027 |
Residual factor for significantly intense reflections | 0.079 |
Weighted residual factors for significantly intense reflections | 0.0818 |
Weighted residual factors for all reflections included in the refinement | 0.0888 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.342 |
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/4516573.html
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