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Information card for entry 1557208
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| Coordinates | 1557208.cif |
|---|---|
| Structure factors | 1557208.hkl |
| Original IUCr paper | HTML |
| Common name | o-Phenylenediammonium bis(p-toluenesulfonate) |
|---|---|
| Chemical name | Benzene-1,2-diaminium bis(4-methylbenzene-1-sulfonate) |
| Formula | C20 H24 N2 O6 S2 |
| Calculated formula | C20 H24 N2 O6 S2 |
| SMILES | [NH3+]c1c([NH3+])cccc1.S(=O)(=O)([O-])c1ccc(C)cc1.S(=O)(=O)([O-])c1ccc(C)cc1 |
| Title of publication | Benzene-1,2-diaminium bis(4-methylbenzene-1-sulfonate) |
| Authors of publication | Narvekar, Kedar U.; Srinivasan, Bikshandarkoil R. |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | x200100 |
| a | 29.1537 ± 0.0009 Å |
| b | 8.8739 ± 0.0003 Å |
| c | 19.9919 ± 0.0006 Å |
| α | 90° |
| β | 123.621 ± 0.001° |
| γ | 90° |
| Cell volume | 4306.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0674 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247444 (current) | 2020-02-01 | cif/ hkl/ Adding structures of 1557208 via cif-deposit CGI script. |
1557208.cif 1557208.hkl |
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Users of the data should acknowledge the original authors of the
structural data.