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Information card for entry 1519969
Preview
| Coordinates | 1519969.cif |
|---|---|
| External links | PubChem |
| Chemical name | Pyrrolidinium tri-aniline-2-sulphonate |
|---|---|
| Formula | C22 H30 N4 O9 S3 |
| Calculated formula | C22 H30 N4 O9 S3 |
| SMILES | c1(c(cccc1)N)S(=O)(=O)[O-].C1CCC[NH2+]1.c1(c(cccc1)[NH3+])S(=O)(=O)[O-].c1(c(cccc1)[NH3+])S(=O)(=O)[O-] |
| Title of publication | Pyrrolidinium aniline-2-sulphonate di(aniline-2-sulphonic acid) |
| Authors of publication | Callear, Samantha K.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2008 |
| Pages of publication | 561 |
| a | 10.0617 ± 0.0006 Å |
| b | 10.7224 ± 0.0006 Å |
| c | 12.7612 ± 0.0008 Å |
| α | 90.665 ± 0.003° |
| β | 105.835 ± 0.003° |
| γ | 99.831 ± 0.003° |
| Cell volume | 1302.59 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1441 |
| Residual factor for significantly intense reflections | 0.0848 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.1711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519969.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519969.cif |
| 137353 | 2015-05-26 | cif/ Adding structures of 1519969 via cif-deposit CGI script. |
1519969.cif |
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Users of the data should acknowledge the original authors of the
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