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Information card for entry 2244152
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| Coordinates | 2244152.cif |
|---|---|
| Structure factors | 2244152.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 |
| SMILES | [NH2+]1CCN(CC1)c1ccc(cc1)OC.c1(ccc(cc1)C)C(=O)[O-].O |
| Title of publication | Syntheses and crystal structures of 4-(4-methoxyphenyl)piperazin-1-ium 4-methylbenzoate monohydrate and bis[4-(4-methoxyphenyl)piperazin-1-ium] benzene-1,2-dicarboxylate |
| Authors of publication | Shankara Prasad, Holehundi J.; Devaraju; Vinaya; Yathirajan, Hemmige S.; Parkin, Sean R.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 9 |
| a | 7.4141 ± 0.0005 Å |
| b | 12.3595 ± 0.0011 Å |
| c | 19.9917 ± 0.0017 Å |
| α | 86.695 ± 0.002° |
| β | 83.654 ± 0.002° |
| γ | 82.182 ± 0.003° |
| Cell volume | 1802.1 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0727 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277424 (current) | 2022-08-27 | cif/ hkl/ Adding structures of 2244152, 2244153 via cif-deposit CGI script. |
2244152.cif 2244152.hkl |
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Users of the data should acknowledge the original authors of the
structural data.