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Information card for entry 1554046
Preview
| Coordinates | 1554046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H47 N O6 |
|---|---|
| Calculated formula | C53 H47 N O6 |
| Title of publication | Unusual Chiroptical Properties of the Cryptophane-222 Skeleton. |
| Authors of publication | Pitrat, Delphine; Daugey, Nicolas; Jean, Marion; Vanthuyne, Nicolas; Wien, Frank; Ducasse, Laurent; Calin, Nathalie; Buffeteau, Thierry; Brotin, Thierry |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 49 |
| Pages of publication | 12650 - 12659 |
| a | 11.549 ± 0.005 Å |
| b | 11.549 ± 0.005 Å |
| c | 27.874 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 120 ± 0.005° |
| Cell volume | 3220 ± 2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 154 |
| Hermann-Mauguin space group symbol | P 32 2 1 |
| Hall space group symbol | P 32 2" |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 236489 (current) | 2019-11-24 | cif/ Adding structures of 1554046 via cif-deposit CGI script. |
1554046.cif |
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Users of the data should acknowledge the original authors of the
structural data.