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Information card for entry 7112214
Preview
| Coordinates | 7112214.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H22 Cl2 S8 |
|---|---|
| Calculated formula | C33 H22 Cl2 S8 |
| SMILES | ClCCl.S1CCSC2=C1SC(S2)=C1c2cc3ccccc3cc2C(c2cc3ccccc3cc12)=C1SC2=C(S1)SCCS2 |
| Title of publication | Supramolecular association behavior of a strong C60 receptor with conjugated pentacene and tetrathiafulvalene moieties in solution and in the solid state |
| Authors of publication | Zhongmin Zhou; Yunke Qin; Wei Xu; Daoben Zhu |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 4082 |
| a | 8.1706 ± 0.0016 Å |
| b | 17.012 ± 0.003 Å |
| c | 23.309 ± 0.005 Å |
| α | 90° |
| β | 91.9 ± 0.03° |
| γ | 90° |
| Cell volume | 3238.1 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.09 |
| Residual factor for significantly intense reflections | 0.0731 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
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