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Information card for entry 2240350
Preview
| Coordinates | 2240350.cif |
|---|---|
| Structure factors | 2240350.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,6-Bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]pyridine |
|---|---|
| Formula | C11 H11 N7 |
| Calculated formula | C11 H11 N7 |
| SMILES | n1cn(nc1)Cc1nc(ccc1)Cn1ncnc1 |
| Title of publication | Crystal structures of 2,6-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]pyridine and 1,1-[pyridine-2,6-diylbis(methylene)]bis(4-methyl-1<i>H</i>-1,2,4-triazol-4-ium) iodide triiodide |
| Authors of publication | Guino-o, Marites A.; Folstad, Matthew J.; Janzen, Daron E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 128 - 132 |
| a | 14.465 ± 0.003 Å |
| b | 18.742 ± 0.004 Å |
| c | 4.323 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1172 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240350.cif 2240350.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240350.cif 2240350.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240350.cif 2240350.hkl |
| 129343 | 2015-01-04 | cif/ hkl/ Adding structures of 2240350, 2240351 via cif-deposit CGI script. |
2240350.cif 2240350.hkl |
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