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Information card for entry 1543986
Preview
| Coordinates | 1543986.cif |
|---|---|
| Structure factors | 1543986.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,2,3,5-Tetramethyl-1<i>H</i>-pyrazol-2-ium triiodide |
|---|---|
| Formula | C7 H13 I3 N2 |
| Calculated formula | C7 H13 I3 N2 |
| SMILES | I[I-]I.c1(cc(C)[n+](C)n1C)C |
| Title of publication | 1,2,3,5-Tetramethyl-1<i>H</i>-pyrazol-2-ium triiodide |
| Authors of publication | Oberparleiter, Stefan; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 8 |
| Pages of publication | x161331 |
| a | 9.6719 ± 0.0007 Å |
| b | 13.4005 ± 0.0009 Å |
| c | 11.1874 ± 0.0008 Å |
| α | 90° |
| β | 112.994 ± 0.002° |
| γ | 90° |
| Cell volume | 1334.77 ± 0.16 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0298 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.0583 |
| Weighted residual factors for all reflections included in the refinement | 0.0619 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.235 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543986.cif 1543986.hkl |
| 186052 | 2016-08-27 | cif/ hkl/ Adding structures of 1543986 via cif-deposit CGI script. |
1543986.cif 1543986.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.