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Information card for entry 7201844
Preview
| Coordinates | 7201844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,4-Dimethylpiperazinium saccharinate (1:2) |
|---|---|
| Formula | C20 H24 N4 O6 S2 |
| Calculated formula | C20 H24 N4 O6 S2 |
| SMILES | C1(=O)c2ccccc2S(=O)([O-])=N1.C[NH+]1CC[NH+](C)CC1.C1(=O)c2ccccc2S(=O)([O-])=N1 |
| Title of publication | Solid state structural studies of saccharin salts with some heterocyclic bases |
| Authors of publication | Sudhakar, P.; Kumar, S. Vijay; Vishweshwar, Peddy; Babu, J. Moses; Vyas, K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 996 |
| a | 7.973 ± 0.002 Å |
| b | 15.413 ± 0.003 Å |
| c | 9.293 ± 0.002 Å |
| α | 90° |
| β | 104.555 ± 0.01° |
| γ | 90° |
| Cell volume | 1105.3 ± 0.4 Å3 |
| Cell temperature | 298 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 significantly intense reflections | 0.066 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7201844.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7201844.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201844.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201844.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201844.cif |
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Users of the data should acknowledge the original authors of the
structural data.