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Information card for entry 2244163
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| Coordinates | 2244163.cif |
|---|---|
| Structure factors | 2244163.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Phenylpiperazin-1-ium 4-fluorobenzoate monohydrate |
|---|---|
| Formula | C17 H21 F N2 O3 |
| Calculated formula | C17 H21 F N2 O3 |
| SMILES | N1(c2ccccc2)CC[NH2+]CC1.Fc1ccc(cc1)C(=O)[O-].O |
| Title of publication | The structures of eleven (4-phenyl)piperazinium salts containing organic anions |
| Authors of publication | Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 10 |
| Pages of publication | 1016 - 1027 |
| a | 6.239 ± 0.001 Å |
| b | 7.496 ± 0.001 Å |
| c | 17.817 ± 0.003 Å |
| α | 93.55 ± 0.02° |
| β | 92.94 ± 0.02° |
| γ | 94.87 ± 0.02° |
| Cell volume | 827.3 ± 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 | 0.1634 |
| Residual factor for significantly intense reflections | 0.0898 |
| Weighted residual factors for significantly intense reflections | 0.1867 |
| Weighted residual factors for all reflections included in the refinement | 0.2256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279115 (current) | 2022-11-08 | cif/ Updating files of 2244163, 2244164, 2244165, 2244166, 2244167, 2244168, 2244169, 2244170, 2244171, 2244172, 2244173 Original log message: Adding full bibliography for 2244163--2244173.cif. |
2244163.cif 2244163.hkl |
| 278102 | 2022-09-23 | cif/ hkl/ Adding structures of 2244163, 2244164, 2244165, 2244166, 2244167, 2244168, 2244169, 2244170, 2244171, 2244172, 2244173 via cif-deposit CGI script. |
2244163.cif 2244163.hkl |
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Users of the data should acknowledge the original authors of the
structural data.