Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518036
Preview
| Coordinates | 1518036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C144 H120 Au36 S24 |
|---|---|
| Calculated formula | C144 H120 Au36 S24 |
| SMILES | [Au]1[S]([Au][S]([Au]2345[Au]6789[Au]%10%11%12([Au]%13%1426[Au]26%15%16[Au]%17%18%19%20[Au]([S]%14c%14ccccc%14)[S]([Au]%14%17[Au]%17%21%224[Au]432%18[Au]23%18%23[Au]%24%25%26[Au]7%10%13[Au]63%25([Au]3%15%194[Au]4%18([Au]67%212[Au]2%10([Au]%135%17[Au]8%242([Au]2%10%13([Au]([S]([Au][S]9c5ccccc5)c5ccccc5)[S]7c5ccccc5)[Au]([S]2c2ccccc2)[S]([Au][S]%26c2ccccc2)c2ccccc2)[S]([Au]%12[S]([Au]%11[S]%16c2ccccc2)c2ccccc2)c2ccccc2)[S]([Au]2[Au]%2346([Au]([S]2c2ccccc2)[S]3c2ccccc2)[S]([Au][S]([Au][S]%22c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)[S]%14c2ccccc2)[S]([Au][S]([Au][S]%20c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)[S]1c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Au36(SPh)24 nanomolecules: X-ray crystal structure, optical spectroscopy, electrochemistry, and theoretical analysis. |
| Authors of publication | Nimmala, Praneeth Reddy; Knoppe, Stefan; Jupally, Vijay Reddy; Delcamp, Jared H.; Aikens, Christine M.; Dass, Amala |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 49 |
| Pages of publication | 14157 - 14167 |
| a | 18.554 ± 0.012 Å |
| b | 20.37 ± 0.013 Å |
| c | 30.482 ± 0.02 Å |
| α | 95.488 ± 0.007° |
| β | 94.821 ± 0.008° |
| γ | 110.991 ± 0.007° |
| Cell volume | 10620 ± 12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 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 | 0.1397 |
| Residual factor for significantly intense reflections | 0.0681 |
| Weighted residual factors for significantly intense reflections | 0.1879 |
| Weighted residual factors for all reflections included in the refinement | 0.2329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1518036.cif |
| 131408 | 2015-02-07 | cif/ Updating files of 1518036 Original log message: Adding full bibliography for 1518036.cif. |
1518036.cif |
| 125471 | 2014-10-16 | cif/ Adding structures of 1518036 via cif-deposit CGI script. |
1518036.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.