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Information card for entry 4124877
Preview
| Coordinates | 4124877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Au28(SC6H11)20 |
|---|---|
| Formula | C120 H220 Au28 S20 |
| Calculated formula | C120 H220 Au28 S20 |
| SMILES | C1(CCCCC1)[S]1[Au][S](C2CCCCC2)[Au][S]([Au]23[Au]4567[Au]8([S]([Au]1)C1CCCCC1)[Au]14[S](C4CCCCC4)[Au][S]([Au]49[Au]%10%11%12%13[Au]%14%15[S](C%16CCCCC%16)[Au][S](C%16CCCCC%16)[Au][S](C%16CCCCC%16)[Au][S]([Au]4%10[Au]9%13[S](C4CCCCC4)[Au][S]([Au][S](C4CCCCC4)[Au][S]([Au]%11%14[Au]%12%15[S](C4CCCCC4)[Au][S]([Au]26[Au]37[S](C2CCCCC2)[Au][S](C2CCCCC2)[Au][S](C2CCCCC2)[Au][S](C2CCCCC2)[Au]581)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1 |
| Title of publication | Isomerism in Au28(SR)20 Nanocluster and Stable Structures. |
| Authors of publication | Chen, Yuxiang; Liu, Chong; Tang, Qing; Zeng, Chenjie; Higaki, Tatsuya; Das, Anindita; Jiang, De-En; Rosi, Nathaniel L.; Jin, Rongchao |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 5 |
| Pages of publication | 1482 - 1485 |
| a | 17.156 ± 0.0006 Å |
| b | 26.5424 ± 0.0009 Å |
| c | 21.8954 ± 0.0007 Å |
| α | 90° |
| β | 96.76 ± 0.003° |
| γ | 90° |
| Cell volume | 9901 ± 0.6 Å3 |
| Cell temperature | 240 ± 2 K |
| Ambient diffraction temperature | 240 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1986 |
| Residual factor for significantly intense reflections | 0.1081 |
| Weighted residual factors for significantly intense reflections | 0.2596 |
| Weighted residual factors for all reflections included in the refinement | 0.3335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124877.cif |
| 177406 | 2016-03-04 | cif/ Updating files of 4124877 Original log message: Adding full bibliography for 4124877.cif. |
4124877.cif |
| 175242 | 2016-01-29 | cif/ Adding structures of 4124877 via cif-deposit CGI script. |
4124877.cif |
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Users of the data should acknowledge the original authors of the
structural data.