Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019027
Preview
| Coordinates | 2019027.cif |
|---|---|
| Structure factors | 2019027.hkl |
| Original IUCr paper | HTML |
| Common name | 1,1,3,3-tetramethylguanidine <i>p</i>-toluenesulfinate |
|---|---|
| Chemical name | 1,1,3,3-Tetramethylguanidinium 4-methylbenzenesulfinate |
| Formula | C12 H21 N3 O2 S |
| Calculated formula | C12 H21 N3 O2 S |
| SMILES | S(=O)([O-])c1ccc(cc1)C.[NH2+]=C(N(C)C)N(C)C |
| 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 | 11.0959 ± 0.0008 Å |
| b | 7.4038 ± 0.0005 Å |
| c | 17.1944 ± 0.0013 Å |
| α | 90° |
| β | 92.115 ± 0.001° |
| γ | 90° |
| Cell volume | 1411.59 ± 0.18 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 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 | 0.0345 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
2019027.cif 2019027.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. |
2019027.cif 2019027.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. |
2019027.cif 2019027.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019027.cif 2019027.hkl |
| 87389 | 2013-08-27 | cif/ Adding structures of 2019027, 2019028 via cif-deposit CGI script. |
2019027.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.