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Information card for entry 1540567
Preview
| Coordinates | 1540567.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Au25(PET)18 in the neutral charge state |
|---|---|
| Formula | C148 H170 Au25 O2 S36 |
| Calculated formula | C158 H180 Au25 S18 |
| SMILES | [Au]123456789%10%11[Au]%12%13%14%15[Au]%16%17%18%191[Au]1%20%214%13[Au]4%13%22%236[Au]6%24%257[Au]7%26%27%283[Au]32([Au]25%14%167[Au]8%17%26([Au]([S]([Au][S]%25CCc5ccccc5)CCc5ccccc5)[S]2CCc2ccccc2)[S]([Au]([Au]%11%18%20%22[S](CCc2ccccc2)[Au][S]([Au]%24[S]([Au]%10%136%273[Au]914([Au]([S]([Au][S]%15CCc1ccccc1)CCc1ccccc1)[S]%23CCc1ccccc1)[S]([Au][S]([Au][S]%28CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)[S]([Au][S]%21CCc1ccccc1)CCc1ccccc1)CCc1ccccc1)[S](CCc1ccccc1)[Au][S]([Au]%12[S]%19CCc1ccccc1)CCc1ccccc1.c1ccc(cc1)C.c1ccc(C)cc1 |
| 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 | 16.174 ± 0.003 Å |
| b | 17.746 ± 0.004 Å |
| c | 17.83 ± 0.004 Å |
| α | 65 ± 0.03° |
| β | 64 ± 0.03° |
| γ | 81 ± 0.03° |
| Cell volume | 4166 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0891 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
1540567.cif |
| 170487 | 2015-11-24 | cif/ Adding structures of 1540567, 1540568 via cif-deposit CGI script. |
1540567.cif |
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Users of the data should acknowledge the original authors of the
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