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Information card for entry 1554047
Preview
| Coordinates | 1554047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H42 O6 |
|---|---|
| Calculated formula | C48 H42 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 | 11.5313 ± 0.0007 Å |
| b | 11.5313 ± 0.0007 Å |
| c | 27.9387 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3217.3 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554047.cif |
| 236491 | 2019-11-24 | cif/ Adding structures of 1554047 via cif-deposit CGI script. |
1554047.cif |
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Users of the data should acknowledge the original authors of the
structural data.