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Information card for entry 2019028
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| Coordinates | 2019028.cif |
|---|---|
| Structure factors | 2019028.hkl |
| Original IUCr paper | HTML |
| Common name | 1,1,3,3-tetramethylguanidine <i>p</i>-toluenesulfonate |
|---|---|
| Chemical name | 1,1,3,3-Tetramethylguanidinium 4-methylbenzenesulfonate |
| Formula | C12 H21 N3 O2.82 S |
| Calculated formula | C12 H21 N3 O2.816 S |
| Title of publication | A solid-state oxidation of 1,1,3,3-tetramethylguanidinium 4-methylbenzenesulfinate to 1,1,3,3-tetramethylguanidinium 4-methylbenzenesulfonate |
| Authors of publication | Kaupang, Åsmund; Görbitz, Carl Henrik; Bonge-Hansen, Tore |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | 778 - 780 |
| a | 11.185 ± 0.003 Å |
| b | 7.648 ± 0.002 Å |
| c | 17.415 ± 0.005 Å |
| α | 90° |
| β | 93.169 ± 0.004° |
| γ | 90° |
| Cell volume | 1487.5 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 all reflections | 0.1195 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019028.cif 2019028.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019028.cif 2019028.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019028.cif 2019028.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019028.cif 2019028.hkl |
| 87389 | 2013-08-27 | cif/ Adding structures of 2019027, 2019028 via cif-deposit CGI script. |
2019028.cif |
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Users of the data should acknowledge the original authors of the
structural data.