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Information card for entry 1543455
Preview
| Coordinates | 1543455.cif |
|---|---|
| Structure factors | 1543455.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Piperazin-1-ium 4-aminobenzoate monohydrate |
|---|---|
| Formula | C11 H19 N3 O3 |
| Calculated formula | C11 H19 N3 O3 |
| SMILES | c1(ccc(cc1)N)C(=O)[O-].C1C[NH2+]CCN1.O |
| Title of publication | Piperazin-1-ium 4-aminobenzoate monohydrate |
| Authors of publication | Sivakumar, P.; Mani, A.; Sudhahar, S.; Israel, S.; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160819 |
| a | 18.2964 ± 0.0014 Å |
| b | 7.1388 ± 0.0006 Å |
| c | 10.3574 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1352.82 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0794 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543455.cif 1543455.hkl |
| 183620 | 2016-06-17 | cif/ hkl/ Adding structures of 1543455 via cif-deposit CGI script. |
1543455.cif 1543455.hkl |
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Users of the data should acknowledge the original authors of the
structural data.