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Information card for entry 2244075
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| Coordinates | 2244075.cif |
|---|---|
| Structure factors | 2244075.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Nitrophenyl)piperazin-1-ium 4-bromobenzoate dihydrate |
|---|---|
| Formula | C17 H22 Br N3 O6 |
| Calculated formula | C17 H22 Br N3 O6 |
| SMILES | O=N(=O)c1ccc(N2CC[NH2+]CC2)cc1.Brc1ccc(cc1)C(=O)[O-].O.O |
| Title of publication | Crystal structures of six 4-(4-nitrophenyl)piperazin-1-ium salts |
| Authors of publication | Mahesha, Ninganayaka; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 5 |
| a | 7.738 ± 0.001 Å |
| b | 9.32 ± 0.001 Å |
| c | 13.949 ± 0.002 Å |
| α | 94.46 ± 0.01° |
| β | 95.04 ± 0.01° |
| γ | 104.71 ± 0.02° |
| Cell volume | 964 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274714 (current) | 2022-04-27 | cif/ hkl/ Adding structures of 2244075, 2244076, 2244077, 2244078, 2244079, 2244080 via cif-deposit CGI script. |
2244075.cif 2244075.hkl |
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Users of the data should acknowledge the original authors of the
structural data.