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Information card for entry 2243975
Preview
| Coordinates | 2243975.cif |
|---|---|
| Structure factors | 2243975.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-(Pyridine-2,6-diyl)bis[<i>N</i>-(pyridin-2-ylmethyl)methanaminium] dichloride dihydrate |
|---|---|
| Formula | C19 H27 Cl2 N5 O2 |
| Calculated formula | C19 H27 Cl2 N5 O2 |
| SMILES | c1cccc(C[NH2+]Cc2cccc(C[NH2+]Cc3ccccn3)n2)n1.[Cl-].[Cl-].O.O |
| Title of publication | Crystal structure of 1,1'-(pyridine-2,6-diyl)bis[<i>N</i>-(pyridin-2-ylmethyl)methanaminium] dichloride dihydrate |
| Authors of publication | Merabet, Layachi; Tassé, Marine; Mallet-Ladeira, Sonia; Kaboub, Lakhemici; Malfant, Isabelle |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 12 |
| Pages of publication | 1296 - 1298 |
| a | 7.1579 ± 0.0006 Å |
| b | 8.8119 ± 0.0007 Å |
| c | 17.415 ± 0.0013 Å |
| α | 80.357 ± 0.003° |
| β | 80.805 ± 0.003° |
| γ | 68.919 ± 0.003° |
| Cell volume | 1004.51 ± 0.14 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 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 | 0.0941 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271897 (current) | 2022-01-07 | cif/ hkl/ Adding structures of 2243975 via cif-deposit CGI script. |
2243975.cif 2243975.hkl |
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Users of the data should acknowledge the original authors of the
structural data.