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Information card for entry 2239867
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| Coordinates | 2239867.cif |
|---|---|
| Structure factors | 2239867.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,6-Bis[(1<i>H</i>-pyrazol-1-yl)methyl]pyridine |
|---|---|
| Formula | C13 H13 N5 |
| Calculated formula | C13 H13 N5 |
| SMILES | n1cccn1Cc1cccc(n1)Cn1nccc1 |
| Title of publication | Crystal structure of 2,6-bis[(1<i>H</i>-pyrazol-1-yl)methyl]pyridine |
| Authors of publication | Son, Kyung-sun; Woo, Jeong Oh; Kim, Daeyoung; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o973 |
| a | 7.481 ± 0.003 Å |
| b | 9.076 ± 0.004 Å |
| c | 19.021 ± 0.008 Å |
| α | 90° |
| β | 95.471 ± 0.005° |
| γ | 90° |
| Cell volume | 1285.6 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0869 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239867.cif 2239867.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. |
2239867.cif 2239867.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. |
2239867.cif 2239867.hkl |
| 121849 | 2014-08-10 | cif/ hkl/ Adding structures of 2239867 via cif-deposit CGI script. |
2239867.cif 2239867.hkl |
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Users of the data should acknowledge the original authors of the
structural data.