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Information card for entry 2243393
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| Coordinates | 2243393.cif |
|---|---|
| Structure factors | 2243393.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Fluorophenyl)piperazin-1-ium hydrogen oxalate |
|---|---|
| Formula | C12 H15 F N2 O4 |
| Calculated formula | C12 H15 F N2 O4 |
| SMILES | [NH2+]1CCN(CC1)c1ccc(F)cc1.C(=O)(C(=O)O)[O-] |
| Title of publication | Three 4-(4-fluorophenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in one, two and three dimensions |
| Authors of publication | Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Archana, Sreeramapura D.; Foro, Sabine; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 841 - 847 |
| a | 17.0606 ± 0.0006 Å |
| b | 5.782 ± 0.0002 Å |
| c | 12.5815 ± 0.0005 Å |
| α | 90° |
| β | 102.761 ± 0.004° |
| γ | 90° |
| Cell volume | 1210.44 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252095 (current) | 2020-05-16 | cif/ hkl/ Adding structures of 2243392, 2243393, 2243394 via cif-deposit CGI script. |
2243393.cif 2243393.hkl |
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Users of the data should acknowledge the original authors of the
structural data.