Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554071
Preview
| Coordinates | 1554071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H162 Au30 S18 |
|---|---|
| Calculated formula | C72 H162 Au30 S18 |
| SMILES | C(C)(C)(C)[S]1[Au]2[S](C(C)(C)C)[Au]3[S]([Au]45[Au]6789%10[Au]%11([S](C(C)(C)C)[Au]1)[Au]1%12%13%14%156[Au]6%162[S]([Au]%12[S](C(C)(C)C)[Au]2%12%15[Au]%15%17%13[S]([Au]31%16[Au]6[S]([Au][S](C(C)(C)C)[Au]139[Au]6%11%14[S](C(C)(C)C)[Au][S](C(C)(C)C)[Au]9%11[Au]%13%143[Au]3%102%156[Au]26%10%151%13[Au]147[S](C(C)(C)C)[Au]6[S](C(C)(C)C)[Au]4%11%15([Au]9%10[S](C(C)(C)C)[Au]5821)[Au]([S]([Au]4[S](C(C)(C)C)[Au][S](C(C)(C)C)[Au]%12%173)C(C)(C)C)[S]%14C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C |
| Title of publication | Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18 |
| Authors of publication | Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin J.; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 11 |
| Pages of publication | 6256 |
| a | 25.7579 ± 0.001 Å |
| b | 15.1253 ± 0.0006 Å |
| c | 34.8905 ± 0.0016 Å |
| α | 90° |
| β | 90.269 ± 0.003° |
| γ | 90° |
| Cell volume | 13593 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.146 |
| Residual factor for significantly intense reflections | 0.1093 |
| Weighted residual factors for significantly intense reflections | 0.2403 |
| Weighted residual factors for all reflections included in the refinement | 0.2656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.7293 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554071.cif |
| 236528 | 2019-11-24 | cif/ Adding structures of 1554071 via cif-deposit CGI script. |
1554071.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.