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Information card for entry 4500516
Preview
| Coordinates | 4500516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 2,2'-dithiobisbenzoic acid-2-mercaptobenzoic acid |
|---|---|
| Chemical name | 2,2'-disulfanediyldibenzoic acid-2-sulfanylbenzoic acid |
| Formula | C21 H15 O6 S3 |
| Calculated formula | C21 H15 O6 S3 |
| SMILES | S(Sc1c(C(=O)O)cccc1)c1c(C(=O)O)cccc1.Sc1c(C(=O)O)cccc1 |
| Title of publication | Controlling Disulfide Bond Formation and Crystal Growth from 2-Mercaptobenzoic Acid |
| Authors of publication | Rowland, Clare E.; Cantos, Paula M.; Toby, Brian H.; Frisch, Mark; Deschamps, Jeffrey R.; Cahill, Christopher L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 4 |
| Pages of publication | 1370 |
| a | 7.7688 ± 0.0002 Å |
| b | 8.2084 ± 0.0003 Å |
| c | 16.5067 ± 0.0005 Å |
| α | 84.082 ± 0.001° |
| β | 76.977 ± 0.001° |
| γ | 79.126 ± 0.001° |
| Cell volume | 1005.11 ± 0.05 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4500516.cif |
| 179536 | 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 4/50/05. |
4500516.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500516.cif |
| 34528 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500516, 4500517 via cif-deposit CGI script. |
4500516.cif |
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