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Information card for entry 4130721
Preview
| Coordinates | 4130721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C150 H225 Au21 S15 |
|---|---|
| Calculated formula | C150 H225 Au21 S15 |
| SMILES | [Au]1234[Au]567([Au]89%10%11%121[Au]1%13%14%15([Au]%16%17[Au]%181([Au]1%19%20([Au]%21%22%23%24%13[Au]%13%25%26%27%289([Au]9%29%30%31268[Au]265([Au]589([Au]9%32%10%292[Au]2%10%29%11%14%13[Au]%11%151%21([Au]%19%22([S]([Au]1%23%26%29%11[Au]%25%3059%10([Au]5%27([Au]%281([S]5C15CC9CC(C1)CC(C5)C9)[S]%24C15CC9CC(C1)CC(C5)C9)[S]%31C15CC9CC(CC(C1)C9)C5)[S]8C15CC8CC(C1)CC(C5)C8)C15CC8CC(C1)CC(C5)C8)[S]%20C15CC8CC(C1)CC(C5)C8)[S]([Au]2[S]%32C12CC5CC(C1)CC(C2)C5)C12CC5CC(C1)CC(C2)C5)[S]6C12CC5CC(C1)CC(C2)C5)[S]7C12CC5CC(C1)CC(C2)C5)[S]4%16C12CC4CC(C1)CC(C2)C4)[S]%18C12CC4CC(C1)CC(C2)C4)[S]%17C12CC4CC(C1)CC(C2)C4)[S]%12C12CC4CC(C1)CC(C2)C4)[S]3C12CC3CC(C1)CC(C2)C3 |
| Title of publication | Total Structure Determination of Au21(S-Adm)15 and Geometrical/Electronic Structure Evolution of Thiolated Gold Nanoclusters. |
| Authors of publication | Chen, Shuang; Xiong, Lin; Wang, Shuxin; Ma, Zhongyun; Jin, Shan; Sheng, Hongting; Pei, Yong; Zhu, Manzhou |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 34 |
| Pages of publication | 10754 - 10757 |
| a | 16.647 ± 0.0019 Å |
| b | 20.8853 ± 0.0012 Å |
| c | 31.0722 ± 0.0013 Å |
| α | 72.542 ± 0.003° |
| β | 76.013 ± 0.002° |
| γ | 70.335 ± 0.003° |
| Cell volume | 9584.6 ± 1.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 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 | 0.0727 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241107 (current) | 2019-11-25 | cif/ Adding structures of 4130721 via cif-deposit CGI script. |
4130721.cif |
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Users of the data should acknowledge the original authors of the
structural data.