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Information card for entry 2241824
Preview
| Coordinates | 2241824.cif |
|---|---|
| Structure factors | 2241824.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[(adamantan-1-yl)methanaminium chloride] 1,4-dioxane hemisolvate monohydrate |
|---|---|
| Formula | C12 H23 Cl N O |
| Calculated formula | C12 H23 Cl N O |
| SMILES | [NH3+]CC12CC3CC(C2)CC(C3)C1.O.O1CCOCC1.[Cl-] |
| Title of publication | Solvent inclusion in the crystal structure of bis[(adamantan-1-yl)methanaminium chloride] 1,4-dioxane hemisolvate monohydrate explained using the computed crystal energy landscape |
| Authors of publication | Mohamed, Sharmarke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| Pages of publication | 1348 - 1352 |
| a | 6.4941 ± 0.0011 Å |
| b | 13.491 ± 0.002 Å |
| c | 15.086 ± 0.003 Å |
| α | 102.911 ± 0.003° |
| β | 91.824 ± 0.003° |
| γ | 101.5 ± 0.003° |
| Cell volume | 1258.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0999 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2241824.cif 2241824.hkl |
| 186041 | 2016-08-27 | cif/ hkl/ Adding structures of 2241824 via cif-deposit CGI script. |
2241824.cif 2241824.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.