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Information card for entry 1513057
Preview
| Coordinates | 1513057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-(2-chloroethyl)piperidinium 5-sulfosalicylicilate |
|---|---|
| Formula | C14 H20 Cl N O6 S |
| Calculated formula | C14 H20 Cl N O6 S |
| SMILES | S(=O)(=O)([O-])c1ccc(c(c1)C(=O)O)O.ClCC[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 | 13.526 ± 0.002 Å |
| b | 15.045 ± 0.002 Å |
| c | 16.533 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3364.4 ± 0.9 Å3 |
| Cell temperature | 202 ± 2 K |
| Ambient diffraction temperature | 202 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.1959 |
| Weighted residual factors for all reflections included in the refinement | 0.2123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| 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. |
1513057.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. |
1513057.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. |
1513057.cif |
| 91394 | 2013-12-13 | cif/ Adding structures of 1513057 via cif-deposit CGI script. |
1513057.cif |
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Users of the data should acknowledge the original authors of the
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