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Information card for entry 7228640
Preview
| Coordinates | 7228640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H38 Cl2 O6 |
|---|---|
| Calculated formula | C46 H38 Cl2 O6 |
| Title of publication | Chiroptical properties of cryptophane-111 |
| Authors of publication | Buffeteau, Thierry; Pitrat, Delphine; Daugey, Nicolas; Calin, Nathalie; Jean, Marion; Vanthuyne, Nicolas; Ducasse, Laurent; Wien, Frank; Brotin, Thierry |
| Journal of publication | Phys. Chem. Chem. Phys. |
| Year of publication | 2017 |
| a | 10.6304 ± 0.0004 Å |
| b | 10.6493 ± 0.0005 Å |
| c | 16.3294 ± 0.0008 Å |
| α | 90° |
| β | 104.655 ± 0.005° |
| γ | 90° |
| Cell volume | 1788.45 ± 0.14 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228640.cif |
| 198504 | 2017-07-06 | cif/ Adding structures of 7228640, 7228641 via cif-deposit CGI script. |
7228640.cif |
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Users of the data should acknowledge the original authors of the
structural data.