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Information card for entry 2237920
Preview
| Coordinates | 2237920.cif |
|---|---|
| Structure factors | 2237920.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[3-(Pyridin-1-ium-2-yl)-1<i>H</i>-pyrazol-1-yl]-6-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]pyridinium sulfate methanol monosolvate |
|---|---|
| Formula | C22 H21 N7 O5 S |
| Calculated formula | C22 H21 N7 O5 S |
| Title of publication | 2-[3-(Pyridin-1-ium-2-yl)-1<i>H</i>-pyrazol-1-yl]-6-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]pyridinium sulfate methanol monosolvate |
| Authors of publication | Huang, Linxia; Shu, Mouhai |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o689 |
| a | 9.2575 ± 0.0005 Å |
| b | 12.1707 ± 0.0007 Å |
| c | 12.1991 ± 0.0007 Å |
| α | 112.786 ± 0.006° |
| β | 100.997 ± 0.005° |
| γ | 106.363 ± 0.005° |
| Cell volume | 1143.89 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0922 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1411 |
| Weighted residual factors for all reflections included in the refinement | 0.1634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2237920.cif 2237920.hkl |
| 181301 | 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 2/23/79. |
2237920.cif 2237920.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. |
2237920.cif 2237920.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237920.cif 2237920.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237920.cif 2237920.hkl |
| 86601 | 2013-07-11 | cif/ Adding structures of 2237920 via cif-deposit CGI script. |
2237920.cif |
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Users of the data should acknowledge the original authors of the
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