Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237332
Preview
| Coordinates | 2237332.cif |
|---|---|
| Structure factors | 2237332.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Bis[(<i>tert</i>-butylsulfanyl)methyl]-2,4,6-trimethylbenzene |
|---|---|
| Formula | C19 H32 S2 |
| Calculated formula | C19 H32 S2 |
| Title of publication | 1,3-Bis[(<i>tert</i>-butylsulfanyl)methyl]-2,4,6-trimethylbenzene |
| Authors of publication | Paz-Morales, Evelyn; Basauri-Molina, Manuel; Germán-Acacio, Juan Manuel; Reyes-Martínez, Reyna; Morales-Morales, David |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o306 |
| a | 14.87 ± 0.004 Å |
| b | 14.233 ± 0.003 Å |
| c | 9.245 ± 0.002 Å |
| α | 90° |
| β | 103.693 ± 0.004° |
| γ | 90° |
| Cell volume | 1901 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1014 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.927 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/73. |
2237332.cif 2237332.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237332.cif 2237332.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237332.cif 2237332.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237332.cif 2237332.hkl |
| 75343 | 2013-03-09 | cif/ Adding structures of 2237332 via cif-deposit CGI script. |
2237332.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.