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Information card for entry 7222009
Preview
| Coordinates | 7222009.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H48 N6 O5 |
|---|---|
| Calculated formula | C70 H48 N6 O5 |
| SMILES | c12c(cc(c(n1)Oc1ccc(C(=C(c3ccccc3)c3ccccc3)c3ccc(cc3)Oc3c(cc(c(n3)Oc3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccc(cc4)O2)cc3)C#N)C#N)cc1)C#N)C#N.CCOCC |
| Title of publication | Altering Synthetic Fragments to Tune the AIE Properties and Self-assemble Grid-like Structures of TPE-based Oxacalixarenes |
| Authors of publication | Wang, Zhen; Cheng, Hong; Zhai, Tian-Long; Meng, Xianggao; Zhang, Chun |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 12.2726 ± 0.0017 Å |
| b | 15.102 ± 0.002 Å |
| c | 15.213 ± 0.002 Å |
| α | 90.795 ± 0.002° |
| β | 101.799 ± 0.002° |
| γ | 93.906 ± 0.002° |
| Cell volume | 2752.5 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0988 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1335 |
| Weighted residual factors for all reflections included in the refinement | 0.1651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
7222009.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222009.cif |
| 154310 | 2015-09-05 | cif/ Adding structures of 7222009, 7222010 via cif-deposit CGI script. |
7222009.cif |
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Users of the data should acknowledge the original authors of the
structural data.