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Information card for entry 1540568
Preview
| Coordinates | 1540568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Au25(PET)18 +1 |
|---|---|
| Formula | C144 H180 Au25 F6 P S18 |
| Calculated formula | C144 H198 Au25 F12 P2 S18 |
| SMILES | [Au]123456789%10%11[Au]%12%13%14%15%16[Au]%17[S]([Au]%18[Au]%19%203%12[Au]3%12%21%225[Au]5%23%24%251[Au]1[S]([Au]%26[Au]%27%2825[Au]254%13([Au]46%14([Au]6([Au]8%2724([Au]%11%21%24([Au]([S]%20CCc2ccccc2)[S]([Au][S]%25CCc2ccccc2)CCc2ccccc2)[S]6CCc2ccccc2)[S]%26CCc2ccccc2)[S]([Au][S]5CCc2ccccc2)CCc2ccccc2)[S]%17CCc2ccccc2)[Au]2%10%15([Au]([S]%28CCc4ccccc4)[S]([Au][S]%16CCc4ccccc4)CCc4ccccc4)[Au]49%19%12([Au]([Au]73%234[S]1CCc1ccccc1)([S]([Au][S]%22CCc1ccccc1)CCc1ccccc1)[S]2CCc1ccccc1)[S]%18CCc1ccccc1)CCc1ccccc1)CCc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Jahn‒Teller effects in Au25(SR)18 |
| Authors of publication | Tofanelli, Marcus A.; Salorinne, Kirsi; Ni, Thomas W.; Malola, Sami; Newell, Brian; Phillips, Billy; Häkkinen, Hannu; Ackerson, Christopher J. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 1882 |
| a | 16.8533 ± 0.0007 Å |
| b | 17.775 ± 0.0008 Å |
| c | 18.2364 ± 0.0008 Å |
| α | 93.765 ± 0.002° |
| β | 114.867 ± 0.002° |
| γ | 112.147 ± 0.002° |
| Cell volume | 4424.4 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0769 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177732 (current) | 2016-03-05 | cif/ Updating files of 1540567, 1540568 Original log message: Adding full bibliography for 1540567--1540568.cif. |
1540568.cif |
| 170487 | 2015-11-24 | cif/ Adding structures of 1540567, 1540568 via cif-deposit CGI script. |
1540568.cif |
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Users of the data should acknowledge the original authors of the
structural data.