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Information card for entry 2240131
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| Coordinates | 2240131.cif |
|---|---|
| Structure factors | 2240131.hkl |
| Original IUCr paper | HTML |
| Common name | nicotinium 5-sulfosalicylate |
|---|---|
| Chemical name | (1<i>R</i>,2<i>S</i>)-1-Methyl-2-(pyridin-3-yl)pyrrolidin-1-ium 3-carboxy-4-hydroxybenzenesulfonate |
| Formula | C17 H20 N2 O6 S |
| Calculated formula | C17 H20 N2 O6 S |
| SMILES | S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.n1cc(ccc1)[C@H]1[NH+](C)CCC1 |
| Title of publication | Crystal structures and hydrogen bonding in the proton-transfer salts of nicotine with 3,5-dinitrosalicylic acid and 5-sulfosalicylic acid |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 430 - 434 |
| a | 7.1568 ± 0.0003 Å |
| b | 12.6416 ± 0.0005 Å |
| c | 19.1519 ± 0.0008 Å |
| α | 90° |
| β | 93.729 ± 0.004° |
| γ | 90° |
| Cell volume | 1729.07 ± 0.12 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240131.cif 2240131.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240131.cif 2240131.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240131.cif 2240131.hkl |
| 125965 | 2014-10-30 | cif/ hkl/ Adding structures of 2240130, 2240131 via cif-deposit CGI script. |
2240131.cif 2240131.hkl |
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Users of the data should acknowledge the original authors of the
structural data.