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Information card for entry 2023255
Preview
| Coordinates | 2023255.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | A1/A2-Bromobutoxy–hydroxy difunctionalized pillar[5]arene– hexanedinitrile (1/1) |
|---|---|
| Formula | C53 H61.18 Br0.82 N2 O10 |
| Calculated formula | C52.9988 H61.1838 Br0.8153 N2 O9.9997 |
| Title of publication | Crystal structure and supramolecular features of a host–guest inclusion complex based on A1/A2-hetero-difunctionalized pillar[5]arene |
| Authors of publication | Vinodh, Mickey; Al-Azemi, Talal F. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 10 |
| a | 11.9686 ± 0.0012 Å |
| b | 21.18 ± 0.002 Å |
| c | 20.107 ± 0.002 Å |
| α | 90° |
| β | 92.659 ± 0.007° |
| γ | 90° |
| Cell volume | 5091.5 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1479 |
| Weighted residual factors for all reflections included in the refinement | 0.1702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294881 (current) | 2024-09-25 | cif/ Adding structures of 2023255 via cif-deposit CGI script. |
2023255.cif |
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Users of the data should acknowledge the original authors of the
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