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Information card for entry 2243511
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| Coordinates | 2243511.cif |
|---|---|
| Structure factors | 2243511.hkl |
| Original IUCr paper | HTML |
| Common name | bis(propanosulfonate)-N,N-butyl-bis(imidazole) dihydrate |
|---|---|
| Chemical name | 3,3'-[1,1'-(Butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium-3,1-diyl)]bis(propane-1-sulfonate) dihydrate |
| Formula | C16 H30 N4 O8 S2 |
| Calculated formula | C16 H30 N4 O8 S2 |
| SMILES | [O-]S(=O)(=O)CCCn1cc[n+](c1)CCCC[n+]1ccn(CCCS(=O)(=O)[O-])c1.O.O |
| Title of publication | Crystal structure of zwitterionic 3,3'-[1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium-3,1-diyl)]bis(propane-1-sulfonate) dihydrate |
| Authors of publication | Udvardy, Antal; De, Sourav; Gál, Tamás Gyula; Papp, Gábor; Czégéni, Csilla Eniko; Joó, Ferenc |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 8 |
| Pages of publication | 1353 - 1356 |
| a | 5.6085 ± 0.0004 Å |
| b | 18.1641 ± 0.0011 Å |
| c | 10.6884 ± 0.0007 Å |
| α | 90° |
| β | 97.86 ± 0.004° |
| γ | 90° |
| Cell volume | 1078.63 ± 0.12 Å3 |
| Cell temperature | 299.82 K |
| Ambient diffraction temperature | 299.82 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254584 (current) | 2020-07-25 | cif/ hkl/ Adding structures of 2243511 via cif-deposit CGI script. |
2243511.cif 2243511.hkl |
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