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Information card for entry 2239067
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| Coordinates | 2239067.cif |
|---|---|
| Structure factors | 2239067.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis[3-methyl-5-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl] selenide methanol hemisolvate |
|---|---|
| Formula | C18.5 H18 N6 O0.5 Se |
| Calculated formula | C18.5 H18 N6 O0.5 Se |
| SMILES | [Se](c1c([nH]nc1C)c1ncccc1)c1c([nH]nc1C)c1ncccc1.OC |
| Title of publication | Bis[3-methyl-5-(pyridin-2-yl)-1<i>H</i>-pyrazol-4-yl] selenide methanol hemisolvate |
| Authors of publication | Seredyuk, Maksym; Sharkina, Natalia O.; Gumienna-Kontecka, Elzbieta; Kapshuk, Anatoly A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o127 - o128 |
| a | 24.386 ± 0.005 Å |
| b | 10.784 ± 0.002 Å |
| c | 15.139 ± 0.003 Å |
| α | 90° |
| β | 118.59 ± 0.03° |
| γ | 90° |
| Cell volume | 3495.8 ± 1.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| 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. |
2239067.cif 2239067.hkl |
| 188723 | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2239067.cif 2239067.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239067.cif 2239067.hkl |
| 181309 | 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 2/23/90. |
2239067.cif 2239067.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. |
2239067.cif 2239067.hkl |
| 104938 | 2014-03-11 | cif/ hkl/ Adding structures of 2239067 via cif-deposit CGI script. |
2239067.cif 2239067.hkl |
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Users of the data should acknowledge the original authors of the
structural data.