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Information card for entry 2243652
Preview
| Coordinates | 2243652.cif |
|---|---|
| Structure factors | 2243652.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(2-Methoxyphenyl)piperazin-1-ium 4-aminobenzoate |
|---|---|
| Formula | C18 H23 N3 O3 |
| Calculated formula | C18 H23 N3 O3 |
| SMILES | [NH2+]1CCN(CC1)c1c(cccc1)OC.c1(ccc(cc1)N)C(=O)[O-] |
| Title of publication | Fifteen 4-(2-methoxyphenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in zero, one, two and three dimensions |
| Authors of publication | Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 11 |
| Pages of publication | 1779 - 1793 |
| a | 14.922 ± 0.001 Å |
| b | 7.6951 ± 0.0005 Å |
| c | 15.56 ± 0.001 Å |
| α | 90° |
| β | 106.911 ± 0.008° |
| γ | 90° |
| Cell volume | 1709.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0591 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243652.cif 2243652.hkl |
| 258663 | 2020-10-31 | cif/ hkl/ Adding structures of 2243644, 2243645, 2243646, 2243647, 2243648, 2243649, 2243650, 2243651, 2243652, 2243653, 2243654, 2243655, 2243656, 2243657, 2243658 via cif-deposit CGI script. |
2243652.cif 2243652.hkl |
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Users of the data should acknowledge the original authors of the
structural data.