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Information card for entry 2244076
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| Coordinates | 2244076.cif |
|---|---|
| Structure factors | 2244076.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Nitrophenyl)piperazin-1-ium 4-iodobenzoate dihydrate |
|---|---|
| Formula | C17 H22 I N3 O6 |
| Calculated formula | C17 H22 I N3 O6 |
| SMILES | O=N(=O)c1ccc(N2CC[NH2+]CC2)cc1.Ic1ccc(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 | 7.7652 ± 0.0004 Å |
| b | 9.2852 ± 0.0005 Å |
| c | 13.93 ± 0.001 Å |
| α | 94.985 ± 0.005° |
| β | 95.331 ± 0.005° |
| γ | 104.875 ± 0.006° |
| Cell volume | 960.09 ± 0.1 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0651 |
| Weighted residual factors for all reflections included in the refinement | 0.069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
2244076.cif 2244076.hkl |
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Users of the data should acknowledge the original authors of the
structural data.