Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514728
Preview
| Coordinates | 1514728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [PPh3Au](1,3-diethoxycarbonyl-2-mercapto-6-azulenethiolate) |
|---|---|
| Formula | C34 H30 Au O4 P S2 |
| Calculated formula | C34 H30 Au O4 P S2 |
| SMILES | [Au](Sc1ccc2c(c(S)c(c2cc1)C(=O)OCC)C(=O)OCC)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | The 2,6-dimercaptoazulene motif: efficient synthesis and completely regioselective metallation of its 6-mercapto terminus |
| Authors of publication | Scheetz, Kolbe J.; Spaeth, Andrew D.; Vorushilov, Alexander S.; Powell, Douglas R.; Day, Victor W.; Barybin, Mikhail V. |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 11 |
| Pages of publication | 4267 |
| a | 23.574 ± 0.002 Å |
| b | 11.1504 ± 0.001 Å |
| c | 23.342 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6135.7 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
1514728.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. |
1514728.cif |
| 110236 | 2014-04-18 | cif/ Adding structures of 1514726, 1514727, 1514728 via cif-deposit CGI script. |
1514728.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.