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Information card for entry 4135642
Preview
| Coordinates | 4135642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H64 O4 |
|---|---|
| Calculated formula | C76 H54 O4 |
| Title of publication | Designing Tetraoxa[8]circulenes To Serve as Hosts and Sensors |
| Authors of publication | Petrov, Nino G.; Chartier, Patrick; Maris, Thierry; Wuest, James D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2021 |
| Journal volume | 144 |
| Journal issue | 1 |
| Pages of publication | 556 - 572 |
| a | 10.4352 ± 0.0014 Å |
| b | 17.672 ± 0.002 Å |
| c | 19.298 ± 0.003 Å |
| α | 68.679 ± 0.008° |
| β | 86.263 ± 0.009° |
| γ | 82.937 ± 0.008° |
| Cell volume | 3289.2 ± 0.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1875 |
| Residual factor for significantly intense reflections | 0.0932 |
| Weighted residual factors for significantly intense reflections | 0.2175 |
| Weighted residual factors for all reflections included in the refinement | 0.242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272071 (current) | 2022-01-16 | cif/ Adding structures of 4135642 via cif-deposit CGI script. |
4135642.cif |
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Users of the data should acknowledge the original authors of the
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