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Information card for entry 1550421
Preview
| Coordinates | 1550421.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H46 N6 O6 |
|---|---|
| Calculated formula | C50 H46 N6 O6 |
| Title of publication | Charge Transport Modulation in Pseudorotaxane 1D Stacks of Acene and Azaacene Derivatives |
| Authors of publication | Gozálvez, Cristian; Zafra, José L.; Saeki, Akinori; Melle-Franco, Manuel; Casado Cordón, Juan; Mateo-Alonso, Aurelio |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 16.393 ± 0.0004 Å |
| b | 12.1248 ± 0.0003 Å |
| c | 20.3969 ± 0.0005 Å |
| α | 90° |
| β | 96.964 ± 0.002° |
| γ | 90° |
| Cell volume | 4024.22 ± 0.17 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.0962 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.1884 |
| Weighted residual factors for all reflections included in the refinement | 0.2125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212915 (current) | 2019-01-11 | cif/ Adding structures of 1550421, 1550422, 1550423, 1550424, 1550425, 1550426, 1550427 via cif-deposit CGI script. |
1550421.cif |
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Users of the data should acknowledge the original authors of the
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