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Information card for entry 2244131
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| Coordinates | 2244131.cif |
|---|---|
| Structure factors | 2244131.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Nitrophenyl)piperazin-1-ium benzoate monohydrate |
|---|---|
| Formula | C17 H21 N3 O5 |
| Calculated formula | C17 H21 N3 O5 |
| SMILES | [NH2+]1CCN(CC1)c1ccc(cc1)N(=O)=O.c1(ccccc1)C(=O)[O-].O |
| Title of publication | Syntheses and crystal structures of 4-(4-nitrophenyl)piperazin-1-ium benzoate monohydrate and 4-(4-nitrophenyl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate |
| 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 | 8 |
| a | 6.0768 ± 0.0003 Å |
| b | 7.4427 ± 0.0004 Å |
| c | 18.4737 ± 0.0009 Å |
| α | 78.894 ± 0.002° |
| β | 85.87 ± 0.003° |
| γ | 83.668 ± 0.002° |
| Cell volume | 813.77 ± 0.07 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276956 (current) | 2022-07-27 | cif/ hkl/ Adding structures of 2244131, 2244132 via cif-deposit CGI script. |
2244131.cif 2244131.hkl |
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Users of the data should acknowledge the original authors of the
structural data.