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Information card for entry 1564318
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| Coordinates | 1564318.cif |
|---|---|
| Structure factors | 1564318.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-Methylenebis(4-<i>tert</i>-butylpyridinium) dichloride hemihydrate |
|---|---|
| Formula | C19 H29 Cl2 N2 O0.5 |
| Calculated formula | C19 H29 Cl2 N2 O0.5 |
| Title of publication | 1,1′-Methylenebis(4-tert-butylpyridinium) dichloride hemihydrate |
| Authors of publication | Bruekers, J.P.J.; Elemans, J.A.A.W.; Nolte, R.J.M.; Tinnemans, P. |
| Journal of publication | IUCrData |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 8 |
| a | 27.7659 ± 0.0008 Å |
| b | 5.9001 ± 0.0002 Å |
| c | 23.9758 ± 0.0007 Å |
| α | 90° |
| β | 97.4152 ± 0.0014° |
| γ | 90° |
| Cell volume | 3894.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267934 (current) | 2021-08-04 | cif/ hkl/ Adding structures of 1564318 via cif-deposit CGI script. |
1564318.cif 1564318.hkl |
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