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Information card for entry 4038555
Preview
| Coordinates | 4038555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H80 N20 O22 |
|---|---|
| Calculated formula | C54 H80 N20 O22 |
| Title of publication | Control of Photoisomerization of an Azoazacryptand by Anion Binding and Cucurbit[8]uril Encapsulation in an Aqueous Solution. |
| Authors of publication | Oshchepkov, Aleksandr S.; Namashivaya, Siva S. R.; Khrustalev, Victor N.; Hampel, Frank; Laikov, Dimitri N.; Kataev, Evgeny A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 9.8128 ± 0.0004 Å |
| b | 16.744 ± 0.0008 Å |
| c | 20.0298 ± 0.0011 Å |
| α | 86.159 ± 0.004° |
| β | 89.162 ± 0.004° |
| γ | 85.312 ± 0.004° |
| Cell volume | 3272.5 ± 0.3 Å3 |
| Cell temperature | 153 ± 0.1 K |
| Ambient diffraction temperature | 153 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.092 |
| Residual factor for significantly intense reflections | 0.0731 |
| Weighted residual factors for significantly intense reflections | 0.1953 |
| Weighted residual factors for all reflections included in the refinement | 0.2126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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 |
|---|---|---|---|
| 254088 (current) | 2020-07-08 | cif/ Adding structures of 4038555 via cif-deposit CGI script. |
4038555.cif |
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Users of the data should acknowledge the original authors of the
structural data.