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Information card for entry 7155594
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| Coordinates | 7155594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H52 N2 O16 |
|---|---|
| Calculated formula | C38 H52 N2 O16 |
| Title of publication | Synthetic water soluble di-/tritopic molecular receptors exhibiting Ca2+/Mg2+ exchange |
| Authors of publication | Lavie-Cambot, Aurélie; Tron, Arnaud; Ducrot, Aurelien; Castet, Frederic; Kauffmann, Brice; Beauté, Louis; Allouchi, Hassan; Pozzo, Jean-Luc; Bonnet, Célia; McClenaghan, Nathan D. |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 8.7653 ± 0.0011 Å |
| b | 15.5191 ± 0.0017 Å |
| c | 16.6792 ± 0.0018 Å |
| α | 67.964 ± 0.01° |
| β | 75.967 ± 0.01° |
| γ | 74.401 ± 0.01° |
| Cell volume | 2000 ± 0.4 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 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 | 0.0882 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155594.cif |
| 195776 | 2017-04-26 | cif/ Adding structures of 7155594, 7155595 via cif-deposit CGI script. |
7155594.cif |
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Users of the data should acknowledge the original authors of the
structural data.