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Information card for entry 1549529
Preview
| Coordinates | 1549529.cif |
|---|---|
| Structure factors | 1549529.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris[(pyridin-1-ium-2-yl)methyl]amine trichloride‒methanol‒water (1/1.829/0.342) |
|---|---|
| Formula | C19.83 H29 Cl3 N4 O2.17 |
| Calculated formula | C19.829 H29 Cl3 N4 O2.171 |
| SMILES | [Cl-].[Cl-].[Cl-].OC.OC.N(Cc1[nH+]cccc1)(Cc1[nH+]cccc1)Cc1[nH+]cccc1 |
| Title of publication | Crystal structure of tris[(pyridin-1-ium-2-yl)methyl]amine trichloride‒methanol‒water (1/1.829/0.342) |
| Authors of publication | Van Erdewyk, Martha L.; Oshin, Kayode D. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | x180826 |
| a | 11.0118 ± 0.001 Å |
| b | 11.7295 ± 0.0011 Å |
| c | 11.7453 ± 0.0011 Å |
| α | 66.009 ± 0.004° |
| β | 67.12 ± 0.004° |
| γ | 66.057 ± 0.004° |
| Cell volume | 1220.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.07 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1783 |
| Weighted residual factors for all reflections included in the refinement | 0.1857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208223 (current) | 2018-06-08 | cif/ hkl/ Adding structures of 1549529 via cif-deposit CGI script. |
1549529.cif 1549529.hkl |
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Users of the data should acknowledge the original authors of the
structural data.