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Information card for entry 7226528
Preview
| Coordinates | 7226528.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H31.5 N0.5 O6 |
|---|---|
| Calculated formula | C28 H31.5 N0.5 O6 |
| SMILES | O(c1c(OC)cc2c(Cc3cc(OC)c(OC)cc3Cc3cc(OC)c(OC)cc3C2)c1)C.N#CC |
| Title of publication | Single-crystal-to-single-crystal transformation of the desolvation of a cyclotriveratrylene–acetonitrile inclusion complex via a gating mechanism with subsequent polymorphism |
| Authors of publication | Payne, Richard M.; Oliver, Clive L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 41 |
| Pages of publication | 7965 |
| a | 18.7531 ± 0.0008 Å |
| b | 25.0061 ± 0.0011 Å |
| c | 10.5276 ± 0.0005 Å |
| α | 90° |
| β | 91.259 ± 0.001° |
| γ | 90° |
| Cell volume | 4935.6 ± 0.4 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0925 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7226528.cif |
| 188075 | 2016-11-08 | cif/ Updating files of 7226528, 7226529 Original log message: Adding full bibliography for 7226528--7226529.cif. |
7226528.cif |
| 186527 | 2016-09-13 | cif/ Adding structures of 7226528, 7226529 via cif-deposit CGI script. |
7226528.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.