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Information card for entry 2243195
Preview
| Coordinates | 2243195.cif |
|---|---|
| Structure factors | 2243195.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,4-Bis(2,4-dimethylphenyl)piperazine |
|---|---|
| Formula | C20 H26 N2 |
| Calculated formula | C20 H26 N2 |
| SMILES | N1(CCN(CC1)c1c(cc(cc1)C)C)c1c(cc(cc1)C)C |
| Title of publication | A structural study of 2,4-dimethylaniline derivatives |
| Authors of publication | Penner, Samuel C.; Kalvandi, Maryam; Ritch, Jamie S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1276 - 1280 |
| a | 7.6563 ± 0.0002 Å |
| b | 13.2685 ± 0.0004 Å |
| c | 8.3688 ± 0.0002 Å |
| α | 90° |
| β | 96.968 ± 0.002° |
| γ | 90° |
| Cell volume | 843.89 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
2243195.cif 2243195.hkl |
| 227661 | 2019-11-12 | cif/ hkl/ Adding structures of 2243194, 2243195 via cif-deposit CGI script. |
2243195.cif 2243195.hkl |
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Users of the data should acknowledge the original authors of the
structural data.