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Information card for entry 1520561
Preview
| Coordinates | 1520561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H58 F6 O14 S2 |
|---|---|
| Calculated formula | C51 H58 F6 O14 S2 |
| SMILES | S(=O)(=O)(Oc1cc2Cc3c(OC)cc(c(OS(=O)(=O)C(F)(F)F)c3)Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(Cc1cc2OC)cc5OC)cc4OC)cc3OC)C(F)(F)F.CCCCCC |
| Title of publication | Activation-Enabled Syntheses of Functionalized Pillar[5]arene Derivatives. |
| Authors of publication | Han, Jie; Hou, Xisen; Ke, Chenfeng; Zhang, Huacheng; Strutt, Nathan L.; Stern, Charlotte L.; Stoddart, J. Fraser |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 3260 - 3263 |
| a | 11.2709 ± 0.0006 Å |
| b | 11.7647 ± 0.0006 Å |
| c | 20.1194 ± 0.0009 Å |
| α | 88.271 ± 0.004° |
| β | 83.035 ± 0.003° |
| γ | 86.352 ± 0.004° |
| Cell volume | 2642.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1483 |
| Residual factor for significantly intense reflections | 0.096 |
| Weighted residual factors for significantly intense reflections | 0.2518 |
| Weighted residual factors for all reflections included in the refinement | 0.2897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520561.cif |
| 140261 | 2015-07-05 | cif/ Updating files of 1520561, 1520562, 1520563, 1520564, 1520565, 1520566 Original log message: Adding full bibliography for 1520561--1520566.cif. |
1520561.cif |
| 139309 | 2015-06-18 | cif/ Adding structures of 1520561, 1520562, 1520563, 1520564, 1520565, 1520566 via cif-deposit CGI script. |
1520561.cif |
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Users of the data should acknowledge the original authors of the
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