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Information card for entry 1562056
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| Coordinates | 1562056.cif |
|---|---|
| Structure factors | 1562056.hkl |
| Original IUCr paper | HTML |
| Common name | Quinine dihydrochloride monohydrate |
|---|---|
| Chemical name | 4-[(5-Ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)(hydroxy)methyl]-6-methoxyquinolin-1-ium dichloride hemihydrate |
| Formula | C40 H54 Cl4 N4 O5 |
| Calculated formula | C40 H54 Cl4 N4 O5 |
| Title of publication | Quinine dihydrochloride hemihydrate |
| Authors of publication | Anderson, Grace I.; Bellia, Sophia; Zeller, Matthias; Hillesheim, Patrick C.; Mirjafari, Arsalan |
| Journal of publication | IUCrData |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | x210406 |
| a | 9.5944 ± 0.0003 Å |
| b | 12.7606 ± 0.0004 Å |
| c | 18.0312 ± 0.0006 Å |
| α | 73.9951 ± 0.0018° |
| β | 79.1246 ± 0.0018° |
| γ | 75.2203 ± 0.0017° |
| Cell volume | 2035.09 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264502 (current) | 2021-04-24 | cif/ hkl/ Adding structures of 1562056 via cif-deposit CGI script. |
1562056.cif 1562056.hkl |
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Users of the data should acknowledge the original authors of the
structural data.