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Information card for entry 7241140
Preview
| Coordinates | 7241140.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H12 O3 S |
|---|---|
| Calculated formula | C21 H12 O3 S |
| SMILES | s1c2c3c4c5ccccc5C(=O)c4ccc3ccc2cc1C(=O)OC |
| Title of publication | Helically shaped cation receptor: design, synthesis, characterisation and first application to ion transport |
| Authors of publication | Boufroura, Hamza; Plais, Romain; Poyer, Salomé; Gaucher, Anne; Marrot, Jérome; Clavier, Gilles; Legrand, François-Xavier; Huin, Cécile; Guégan, Philippe; Prim, Damien; Salpin, Jean-Yves |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 52 |
| Pages of publication | 31670 - 31679 |
| a | 3.8428 ± 0.0003 Å |
| b | 36.328 ± 0.003 Å |
| c | 11.0693 ± 0.0008 Å |
| α | 90° |
| β | 91.93 ± 0.004° |
| γ | 90° |
| Cell volume | 1544.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0818 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1602 |
| Weighted residual factors for all reflections included in the refinement | 0.1709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
7241140.cif |
| 258041 | 2020-10-06 | cif/ Updating files of 7241140 Original log message: Adding full bibliography for 7241140.cif. |
7241140.cif |
| 255708 | 2020-08-28 | cif/ Adding structures of 7241140 via cif-deposit CGI script. |
7241140.cif |
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Users of the data should acknowledge the original authors of the
structural data.