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Information card for entry 2241851
Preview
| Coordinates | 2241851.cif |
|---|---|
| Structure factors | 2241851.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>,<i>N</i>'-Bis(pyridin-4-ylmethyl)cyclohexane-1,4-diammonium dichloride dihydrate |
|---|---|
| Formula | C18 H30 Cl2 N4 O2 |
| Calculated formula | C18 H30 Cl2 N4 O2 |
| SMILES | C1CC([NH2+]Cc2ccncc2)CCC1[NH2+]Cc1ccncc1.[Cl-].O.[Cl-].O |
| Title of publication | Crystal structure of <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diammonium dichloride dihydrate |
| Authors of publication | Moon, Suk-Hee; Kang, Donghyun; Park, Ki-Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 1453 - 1455 |
| a | 8.2739 ± 0.0002 Å |
| b | 17.4955 ± 0.0005 Å |
| c | 7.2365 ± 0.0002 Å |
| α | 90° |
| β | 108.756 ± 0.001° |
| γ | 90° |
| Cell volume | 991.9 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0385 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2241851.cif 2241851.hkl |
| 186748 | 2016-09-24 | cif/ hkl/ Adding structures of 2241851 via cif-deposit CGI script. |
2241851.cif 2241851.hkl |
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Users of the data should acknowledge the original authors of the
structural data.