Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7202973
Preview
| Coordinates | 7202973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H26 N2 O6 S2 |
|---|---|
| Calculated formula | C26 H26 N2 O6 S2 |
| SMILES | S(Sc1c(cccc1)C(=O)[O-])c1c(C(=O)O)cccc1.O.O.n1ccc(cc1)CCc1cc[nH+]cc1 |
| Title of publication | Co-crystal formation between 2,2′-dithiodibenzoic acid and each of 4,4′-bipyridine, trans-1,2-bis(4-pyridyl)ethene and 1,2-bis(4-pyridyl)ethane |
| Authors of publication | Broker, Grant A.; Tiekink, Edward R. T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 1096 |
| a | 7.5501 ± 0.0015 Å |
| b | 9.0077 ± 0.0018 Å |
| c | 18.787 ± 0.004 Å |
| α | 88.56 ± 0.03° |
| β | 81.33 ± 0.03° |
| γ | 74.86 ± 0.03° |
| Cell volume | 1219.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7202973.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7202973.cif |
| 180360 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/29. |
7202973.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202973.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202973.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202973.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.