Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236878
Preview
| Coordinates | 2236878.cif |
|---|---|
| Structure factors | 2236878.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2,5-dihexyl-thiophene 1,1-dioxide |
|---|---|
| Chemical name | 2,5-Dihexylthiophene 1,1-dioxide |
| Formula | C16 H28 O2 S |
| Calculated formula | C16 H28 O2 S |
| SMILES | S1(=O)(=O)C(=CC=C1CCCCCC)CCCCCC |
| Title of publication | 2,5-Dihexylthiophene 1,1-dioxide |
| Authors of publication | Van Tonder, Johannes; Gohain, Mukut; Loganathan, Nagarajan; Bezuidenhoudt, Barend C. B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3437 |
| a | 5.8249 ± 0.0011 Å |
| b | 11.248 ± 0.002 Å |
| c | 27.207 ± 0.006 Å |
| α | 90° |
| β | 91.77 ± 0.008° |
| γ | 90° |
| Cell volume | 1781.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0891 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.1672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236878.cif 2236878.hkl |
| 181290 | 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 2/23/68. |
2236878.cif 2236878.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. |
2236878.cif 2236878.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236878.cif 2236878.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. | 2236878.cif 2236878.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236878.cif 2236878.hkl |
| 71139 | 2013-01-18 | cif/ Adding structures of 2236878 via cif-deposit CGI script. |
2236878.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.