Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1515440
Preview
| Coordinates | 1515440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-chlorophenyl-4'-nitrophenyl disulfide |
|---|---|
| Chemical name | 4-chlorophenyl-4'-nitrophenyl disulfide |
| Formula | C12 H8 Cl N O2 S2 |
| Calculated formula | C12 H8 Cl N O2 S2 |
| SMILES | Clc1ccc(SSc2ccccc2N(=O)=O)cc1 |
| Title of publication | Solid-state dynamic combinatorial chemistry: reversibility and thermodynamic product selection in covalent mechanosynthesis |
| Authors of publication | Belenguer, Ana M.; Friščić, Tomislav; Day, Graeme M.; Sanders, Jeremy K. M. |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 696 |
| a | 13.4561 ± 0.0003 Å |
| b | 7.103 ± 0.0002 Å |
| c | 13.8346 ± 0.0004 Å |
| α | 90° |
| β | 109.73 ± 0.03° |
| γ | 90° |
| Cell volume | 1244.7 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515440.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. |
1515440.cif |
| 111813 | 2014-04-28 | cif/ Adding structures of 1515440, 1515441 via cif-deposit CGI script. |
1515440.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.