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Information card for entry 1558665
Preview
| Coordinates | 1558665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H65 N6 O5 |
|---|---|
| Calculated formula | C54 H65 N6 O5 |
| Title of publication | Capture and displacement-based release of the bicarbonate anion by calix[4]pyrroles with small rigid straps |
| Authors of publication | Heo, Nam Jung; Sessler, Jonathan L.; Ko, Byoung Joon; Kim, Sung Kuk; Yang, Ju Ho; Lynch, Vincent |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 15.3125 ± 0.0002 Å |
| b | 15.3125 ± 0.0002 Å |
| c | 23.868 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5596.39 ± 0.14 Å3 |
| Cell temperature | 100.01 ± 0.11 K |
| Ambient diffraction temperature | 100.01 ± 0.11 K |
| Number of distinct elements | 4 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0891 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.2419 |
| Weighted residual factors for all reflections included in the refinement | 0.2557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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 |
|---|---|---|---|
| 254568 (current) | 2020-07-25 | cif/ Adding structures of 1558664, 1558665 via cif-deposit CGI script. |
1558665.cif |
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