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Information card for entry 2239874
Preview
| Coordinates | 2239874.cif |
|---|---|
| Structure factors | 2239874.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,5-Bis(4-methylpyridin-2-yl)pyrazine chloroform disolvate |
|---|---|
| Formula | C18 H16 Cl6 N4 |
| Calculated formula | C18 H16 Cl6 N4 |
| SMILES | c1nc(c2cc(ccn2)C)cnc1c1cc(ccn1)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Crystal structure of 2,5-bis(4-methylpyridin-2-yl)pyrazine chloroform disolvate |
| Authors of publication | Schmitt, Laurette; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o893 - o894 |
| a | 16.4498 ± 0.0017 Å |
| b | 6.0691 ± 0.0004 Å |
| c | 21.605 ± 0.003 Å |
| α | 90° |
| β | 93.885 ± 0.009° |
| γ | 90° |
| Cell volume | 2152 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239874.cif 2239874.hkl |
| 181898 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239874.cif 2239874.hkl |
| 181317 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/98. |
2239874.cif 2239874.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239874.cif 2239874.hkl |
| 121856 | 2014-08-10 | cif/ hkl/ Adding structures of 2239874 via cif-deposit CGI script. |
2239874.cif 2239874.hkl |
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