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Information card for entry 7226529
Preview
| Coordinates | 7226529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H30 O6 |
|---|---|
| Calculated formula | C27 H30 O6 |
| SMILES | O(c1c(OC)cc2Cc3cc(OC)c(OC)cc3Cc3c(cc(OC)c(OC)c3)Cc2c1)C |
| 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 | 18.606 ± 0.002 Å |
| b | 24.551 ± 0.003 Å |
| c | 10.4027 ± 0.0013 Å |
| α | 90° |
| β | 90.819 ± 0.003° |
| γ | 90° |
| Cell volume | 4751.4 ± 1 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153.15 K |
| Number of distinct elements | 3 |
| 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 | 0.0696 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
7226529.cif |
| 188075 | 2016-11-08 | cif/ Updating files of 7226528, 7226529 Original log message: Adding full bibliography for 7226528--7226529.cif. |
7226529.cif |
| 186527 | 2016-09-13 | cif/ Adding structures of 7226528, 7226529 via cif-deposit CGI script. |
7226529.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.