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Information card for entry 7242078
Preview
| Coordinates | 7242078.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H67 Br O10 |
|---|---|
| Calculated formula | C58 H67 Br O10 |
| SMILES | BrCCCCCCCCOc1c2cc(OCc3ccccc3)c(c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)C2 |
| Title of publication | Concentration-dependent supramolecular self-assembly of A1/A2-asymmetric-difunctionalized pillar[5]arene |
| Authors of publication | Al-Azemi, Talal F.; Vinodh, Mickey |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 2995 - 3002 |
| a | 12.8823 ± 0.0007 Å |
| b | 24.2792 ± 0.0012 Å |
| c | 16.7762 ± 0.0008 Å |
| α | 90° |
| β | 92.983 ± 0.007° |
| γ | 90° |
| Cell volume | 5240 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1599 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1487 |
| Weighted residual factors for all reflections included in the refinement | 0.1826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242078.cif |
| 260983 | 2021-01-15 | cif/ Adding structures of 7242077, 7242078, 7242079 via cif-deposit CGI script. |
7242078.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.