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Information card for entry 4000245
Preview
| Coordinates | 4000245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H27 I11.5 S6 |
|---|---|
| Calculated formula | C30 H27 I11.5 S6 |
| SMILES | CSc1cc(SC)c2c3c1ccc1c3c(cc2)c(cc1SC)SC.I[I-]I.II.II.II |
| Authors of publication | Stephen Lee; Banglin Chen; Daniel C. Fredrickson; Francis J. DiSalvo; Emil Lobkovsky; Judith A. Adams |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2003 |
| a | 10.845 ± 0.002 Å |
| b | 12.758 ± 0.002 Å |
| c | 17.66 ± 0.003 Å |
| α | 107.217 ± 0.006° |
| β | 95.966 ± 0.006° |
| γ | 94.088 ± 0.006° |
| Cell volume | 2307.9 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0925 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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