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Information card for entry 2020764
Preview
| Coordinates | 2020764.cif |
|---|---|
| Structure factors | 2020764.hkl |
| Original IUCr paper | HTML |
| Common name | L-9 (H2SO4) |
|---|---|
| Chemical name | Tris(4-carboxypyridinium) hydrogensulfate sulfate monohydrate |
| Formula | C18 H21 N3 O15 S2 |
| Calculated formula | C18 H21 N3 O15 S2 |
| SMILES | S(=O)(=O)([O-])O.S(=O)(=O)([O-])[O-].O=C(O)c1cc[nH+]cc1.O=C(O)c1cc[nH+]cc1.O=C(O)c1cc[nH+]cc1.O |
| Title of publication | A whole zoo of hydrogen bonds in one crystal structure: tris(isonicotinium) hydrogensulfate sulfate monohydrate |
| Authors of publication | Truong, Khai-Nghi; Lothmann, Niklas; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 525 - 530 |
| a | 19.951 ± 0.003 Å |
| b | 11.7885 ± 0.0018 Å |
| c | 20.891 ± 0.004 Å |
| α | 90° |
| β | 105.625 ± 0.003° |
| γ | 90° |
| Cell volume | 4731.8 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0622 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199065 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2020764 via cif-deposit CGI script. |
2020764.cif 2020764.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.