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Information card for entry 1558586
Preview
| Coordinates | 1558586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tubular[4,8]arene |
|---|---|
| Formula | C53 H41.5 N4.5 O4 |
| Calculated formula | C53 H41.5 N4.5 O4 |
| Title of publication | Tubularenes |
| Authors of publication | Mirzaei, Saber; Castro, Edison; Hernández Sánchez, Raúl |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 16.087 ± 0.003 Å |
| b | 25.358 ± 0.005 Å |
| c | 21.354 ± 0.004 Å |
| α | 90 ± 0.03° |
| β | 90 ± 0.03° |
| γ | 90 ± 0.03° |
| Cell volume | 8711 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 149.98 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.1829 |
| Residual factor for significantly intense reflections | 0.0786 |
| Weighted residual factors for significantly intense reflections | 0.1911 |
| Weighted residual factors for all reflections included in the refinement | 0.2527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254294 (current) | 2020-07-15 | cif/ Adding structures of 1558586 via cif-deposit CGI script. |
1558586.cif |
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