Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4100187
Preview
| Coordinates | 4100187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C22 H26 N2 S4 |
|---|---|
| Calculated formula | C22 H26 N2 S4 |
| SMILES | C1(SC(=C(S1)SCCCCC)SCCCCC)=C1C=CC(C=C1)=C(C#N)C#N |
| Authors of publication | Javier Garin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| a | 7.4716 ± 0.0008 Å |
| b | 8.133 ± 0.001 Å |
| c | 20.356 ± 0.002 Å |
| α | 97.94 ± 0.01° |
| β | 93.89 ± 0.01° |
| γ | 104.08 ± 0.01° |
| Cell volume | 1181.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277856 (current) | 2022-09-15 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
4100187.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4100187.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
4100187.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4100187.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4100187.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4100187.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4100187.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4100187.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4100187.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.