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Information card for entry 1550271
Preview
| Coordinates | 1550271.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H48 Au O4 P S4 |
|---|---|
| Calculated formula | C56 H48 Au O4 P S4 |
| SMILES | c1(ccc(C2=C(c3ccc(cc3)OC)S[Au]3(SC(=C(c4ccc(cc4)OC)S3)c3ccc(cc3)OC)S2)cc1)OC.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Enabling Single Qubit Addressability in a Molecular Semiconductor Comprising Gold-Supported Organic Radicals |
| Authors of publication | McGuire, Jake; Miras, Haralampos; Richards, Emma; Sproules, Stephen |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 11.913 ± 0.005 Å |
| b | 13.949 ± 0.005 Å |
| c | 15.859 ± 0.006 Å |
| α | 81.424 ± 0.004° |
| β | 72.882 ± 0.004° |
| γ | 79.945 ± 0.004° |
| Cell volume | 2466.5 ± 1.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0163 |
| Residual factor for significantly intense reflections | 0.0151 |
| Weighted residual factors for significantly intense reflections | 0.0427 |
| Weighted residual factors for all reflections included in the refinement | 0.0495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.169 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212120 (current) | 2018-11-23 | cif/ Adding structures of 1550271, 1550272 via cif-deposit CGI script. |
1550271.cif |
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Users of the data should acknowledge the original authors of the
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