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Information card for entry 4135636
Preview
| Coordinates | 4135636.cif |
|---|---|
| Structure factors | 4135636.hkl |
| Original paper (by DOI) | HTML |
| Formula | C103 H20 O2 S6 |
|---|---|
| Calculated formula | C102.66 H20 O2 S6 |
| 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 | 18.6097 ± 0.0005 Å |
| b | 19.5333 ± 0.0005 Å |
| c | 16.7214 ± 0.0004 Å |
| α | 90° |
| β | 96.1449 ± 0.0015° |
| γ | 90° |
| Cell volume | 6043.5 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1385 |
| Residual factor for significantly intense reflections | 0.0977 |
| Weighted residual factors for significantly intense reflections | 0.2156 |
| Weighted residual factors for all reflections included in the refinement | 0.2436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272065 (current) | 2022-01-16 | cif/ hkl/ Adding structures of 4135636 via cif-deposit CGI script. |
4135636.cif 4135636.hkl |
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Users of the data should acknowledge the original authors of the
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