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Information card for entry 1513058
Preview
| Coordinates | 1513058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-(3-chlorpropyl)piperidinium 5-sulfosalicylicilate |
|---|---|
| Formula | C15 H22 Cl N O6 S |
| Calculated formula | C15 H22 Cl N O6 S |
| SMILES | S(=O)(=O)(c1cc(c(O)cc1)C(=O)O)[O-].ClCCC[NH+]1CCCCC1 |
| Title of publication | Factors stabilizing the gas-phase ionic species of crystals of organic salts Experimental and theoretical study |
| Authors of publication | Ivanova, Bojidarka; Spiteller, Michael |
| Journal of publication | Journal of Molecular Structure |
| Year of publication | 2013 |
| Journal volume | 1036 |
| Pages of publication | 226 |
| a | 8.598 ± 0.003 Å |
| b | 13.739 ± 0.005 Å |
| c | 14.788 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1746.9 ± 1.1 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1008 |
| Residual factor for significantly intense reflections | 0.0886 |
| Weighted residual factors for significantly intense reflections | 0.205 |
| Weighted residual factors for all reflections included in the refinement | 0.2139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
1513058.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513058.cif |
| 91877 | 2013-12-18 | cif/1/51/30/ Fixing bibliographies for CIFs 1513042-1513064: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing. |
1513058.cif |
| 91395 | 2013-12-13 | cif/ Adding structures of 1513058 via cif-deposit CGI script. |
1513058.cif |
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Users of the data should acknowledge the original authors of the
structural data.