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Information card for entry 2102095
Preview
| Coordinates | 2102095.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 2-Methylpyrazine |
|---|---|
| Chemical name | pyrazine, 2-methyl |
| Formula | C5 H6 N2 |
| Calculated formula | C5 H6 N2 |
| SMILES | n1c(cncc1)C |
| Title of publication | Determining the crystal structure of twinned 2-methylpyrazine |
| Authors of publication | Boese, Roland; Gehrke, Annette; Kapon, Moshe; Herbstein, Frank H. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 4 |
| Pages of publication | 677 - 681 |
| a | 13.725 ± 0.002 Å |
| b | 13.725 ± 0.002 Å |
| c | 10.859 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2045.6 ± 0.6 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.027 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for all reflections included in the refinement | 0.0679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.