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Information card for entry 2022604
Preview
| Coordinates | 2022604.cif |
|---|---|
| Structure factors | 2022604.hkl |
| Original IUCr paper | HTML |
| Common name | Compound 2 (s20_37) |
|---|---|
| Chemical name | 4-(2-Hydroxy-4-oxopent-2-en-3-yl)-1,3,5-trimethyl-1<i>H</i>-pyrazol-2-ium bromide |
| Formula | C11 H17 Br N2 O2 |
| Calculated formula | C11 H17 Br N2 O2 |
| SMILES | [Br-].O/C(=C(\C(=O)C)c1c([nH+]n(c1C)C)C)C |
| Title of publication | Weaving a 2D net of hydrogen and halogen bonds: cocrystal of a pyrazolium bromide with tetrafluorodiiodobenzene |
| Authors of publication | van Terwingen, Steven; Ebel, Ben; Wang, Ruimin; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 8.859 ± 0.004 Å |
| b | 12.038 ± 0.005 Å |
| c | 23.805 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2538.7 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0574 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275287 (current) | 2022-05-10 | cif/ hkl/ Adding structures of 2022603, 2022604, 2022605 via cif-deposit CGI script. |
2022604.cif 2022604.hkl |
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Users of the data should acknowledge the original authors of the
structural data.