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Information card for entry 7241935
Preview
| Coordinates | 7241935.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C55 H70 O10 |
|---|---|
| Calculated formula | C55 H70 O10 |
| SMILES | O(c1c2cc(OCC)c(c1)Cc1cc(OCC)c(cc1OCC)Cc1c(OCC)cc(c(OCC)c1)Cc1cc(OCC)c(cc1OCC)Cc1c(OCC)cc(c(OCC)c1)C2)CC |
| Title of publication | Selective complexation and efficient separation of cis/trans-1,2-dichloroethene isomers by a pillar[5]arene |
| Authors of publication | Li, Bin; Xu, Kaidi; Wang, Yiliang; Su, Hang; Cui, Lei; Li, Chunju |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 73 |
| Pages of publication | 45112 - 45115 |
| a | 12.756 ± 0.0009 Å |
| b | 14.7694 ± 0.0011 Å |
| c | 15.2714 ± 0.0012 Å |
| α | 97.98 ± 0.002° |
| β | 111.813 ± 0.002° |
| γ | 107.16 ± 0.002° |
| Cell volume | 2450.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 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. |
7241935.cif |
| 260113 | 2020-12-23 | cif/ Adding structures of 7241935, 7241936 via cif-deposit CGI script. |
7241935.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.