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Information card for entry 4126137
Preview
| Coordinates | 4126137.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C77 H74.5 N8 O8.5 |
|---|---|
| Calculated formula | C77 H70.5 N8 O8.5 |
| Title of publication | Pyridyl-Acyl Hydrazone Rotaxanes and Molecular Shuttles. |
| Authors of publication | Leigh, David A.; Marcos, Vanesa; Nalbantoglu, Tugrul; Vitorica-Yrezabal, Iñigo J; Yasar, F. Tuba; Zhu, Xiaokang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 20 |
| Pages of publication | 7104 - 7109 |
| a | 18.5033 ± 0.0009 Å |
| b | 10.5908 ± 0.0005 Å |
| c | 68.072 ± 0.002 Å |
| α | 90° |
| β | 91.094 ± 0.004° |
| γ | 90° |
| Cell volume | 13337.3 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1161 |
| Residual factor for significantly intense reflections | 0.0921 |
| Weighted residual factors for significantly intense reflections | 0.2452 |
| Weighted residual factors for all reflections included in the refinement | 0.2641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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 |
|---|---|---|---|
| 197273 (current) | 2017-06-04 | cif/ Adding structures of 4126137 via cif-deposit CGI script. |
4126137.cif |
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