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Information card for entry 1507509
Preview
| Coordinates | 1507509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | diphenyldisulphide |
|---|---|
| Chemical name | diphenyldisulphide |
| Formula | C12 H10 S2 |
| Calculated formula | C12 H10 S2 |
| SMILES | S(Sc1ccccc1)c1ccccc1 |
| Title of publication | Solid State Optical Activity of Dichalcogenides: Isolation by Chiral Crystallization and Determination of Absolute Configuration |
| Authors of publication | Shimizu, Toshio; Isono, Hiromi; Yasui, Masanori; Iwasaki, Fujiko; Kamigata, Nobumasa |
| Journal of publication | Organic Letters |
| Year of publication | 2001 |
| Journal volume | 3 |
| Journal issue | 23 |
| Pages of publication | 3639 |
| a | 23.455 ± 0.003 Å |
| b | 8.073 ± 0.003 Å |
| c | 5.524 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1046 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0193 |
| Residual factor for significantly intense reflections | 0.019 |
| Weighted residual factors for significantly intense reflections | 0.0551 |
| Weighted residual factors for all reflections included in the refinement | 0.0554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507509.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507509.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507509.cif |
| 131191 | 2015-02-05 | cod/ (robertas@burundukas) |
1507509.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507509.cif |
| 54216 | 2012-04-24 | cif/ Adding structures of 1507509 via cif-deposit CGI script. |
1507509.cif |
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Users of the data should acknowledge the original authors of the
structural data.