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Information card for entry 2022716
Preview
| Coordinates | 2022716.cif |
|---|---|
| Structure factors | 2022716.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Methoxyphenyl)piperazin-1-ium 4-methylbenzoate monohydrate |
|---|---|
| Formula | C19 H26 N2 O4 |
| Calculated formula | C19 H26 N2 O4 |
| 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 | 6.1481 ± 0.0013 Å |
| b | 7.3467 ± 0.0012 Å |
| c | 19.98 ± 0.004 Å |
| α | 80.19 ± 0.006° |
| β | 86.089 ± 0.005° |
| γ | 82.843 ± 0.006° |
| Cell volume | 881.3 ± 0.3 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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. |
2022716.cif 2022716.hkl |
| 282400 | 2023-04-05 | cif/ hkl/ Adding structures of 2022713, 2022714, 2022715, 2022716 via cif-deposit CGI script. |
2022716.cif 2022716.hkl |
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Users of the data should acknowledge the original authors of the
structural data.