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Information card for entry 2241923
Preview
| Coordinates | 2241923.cif |
|---|---|
| Structure factors | 2241923.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-Bis(pyridin-3-ylmethyl)cyclohexane-1,4-diammonium dichloride |
|---|---|
| Formula | C18 H26 Cl2 N4 |
| Calculated formula | C18 H26 Cl2 N4 |
| SMILES | C1CC([NH2+]Cc2cnccc2)CCC1[NH2+]Cc1cnccc1.[Cl-].[Cl-] |
| Title of publication | Crystal structure of <i>N</i>,<i>N</i>'-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diammonium dichloride |
| Authors of publication | Moon, Suk-Hee; Im, Hansu; Kim, Tae Ho; Park, Ki-Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1728 - 1730 |
| a | 10.4637 ± 0.0002 Å |
| b | 8.1942 ± 0.0002 Å |
| c | 11.2797 ± 0.0002 Å |
| α | 90° |
| β | 107.812 ± 0.001° |
| γ | 90° |
| Cell volume | 920.78 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187831 (current) | 2016-11-05 | cif/ hkl/ Adding structures of 2241923 via cif-deposit CGI script. |
2241923.cif 2241923.hkl |
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Users of the data should acknowledge the original authors of the
structural data.