Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4502572
Preview
| Coordinates | 4502572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3,3'-dithiobisbenzoic acid |
|---|---|
| Chemical name | 3,3'-disulfanediyldibenzoic acid |
| Formula | C14 H10 O4 S2 |
| Calculated formula | C14 H10 O4 S2 |
| SMILES | S(c1cccc(c1)C(=O)O)Sc1cccc(c1)C(=O)O |
| Title of publication | Hydrothermal Synthesis of Disulfide-Containing Uranyl Compounds: In Situ Ligand Synthesis versus Direct Assembly |
| Authors of publication | Rowland, Clare E.; Belai, Nebebech; Knope, Karah E.; Cahill, Christopher L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 3 |
| Pages of publication | 1390 |
| a | 14.7621 ± 0.0011 Å |
| b | 5.0883 ± 0.0004 Å |
| c | 17.5669 ± 0.0013 Å |
| α | 90° |
| β | 92.109 ± 0.001° |
| γ | 90° |
| Cell volume | 1318.63 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0952 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1633 |
| Weighted residual factors for all reflections included in the refinement | 0.185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4502572.cif |
| 179556 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/25. |
4502572.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502572.cif |
| 36478 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502569, 4502570, 4502571, 4502572, 4502573 via cif-deposit CGI script. |
4502572.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.