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Information card for entry 2022713
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| Coordinates | 2022713.cif |
|---|---|
| Structure factors | 2022713.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Methoxyphenyl)piperazin-1-ium 2,2,2-trifluoroacetate |
|---|---|
| Formula | C13 H17 F3 N2 O3 |
| Calculated formula | C13 H17 F3 N2 O3 |
| SMILES | O(c1ccc(N2CC[NH2+]CC2)cc1)C.FC(F)(F)C(=O)[O-] |
| Title of publication | Syntheses and crystal structures of four 4-(4-meth-oxy-phen-yl)piperazin-1-ium salts: tri-fluoro-acetate, 2,3,4,5,6-penta-fluoro-benzoate, 4-iodo-benzoate, and a polymorph with 4-methyl-benzoate. |
| Authors of publication | Vinaya, ?; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 380 - 385 |
| a | 16.2967 ± 0.0009 Å |
| b | 6.0887 ± 0.0002 Å |
| c | 28.4139 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2819.4 ± 0.2 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0403 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0871 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283578 (current) | 2023-05-06 | cif/ Updating files of 2022713, 2022714, 2022715, 2022716 Original log message: Adding full bibliography for 2022713--2022716.cif. |
2022713.cif 2022713.hkl |
| 282400 | 2023-04-05 | cif/ hkl/ Adding structures of 2022713, 2022714, 2022715, 2022716 via cif-deposit CGI script. |
2022713.cif 2022713.hkl |
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Users of the data should acknowledge the original authors of the
structural data.