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Information card for entry 7128516
Preview
| Coordinates | 7128516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 O P |
|---|---|
| Calculated formula | C18 H15 O P |
| SMILES | P(c1ccccc1)(c1ccccc1)c1ccc(cc1)O |
| Title of publication | Ultrashort Hδ+ ··· Hδ- intermolecular distance in a supramolecular system in the solid state |
| Authors of publication | Garcia-Marquez, Alfonso; Frontera, Antonio; Roisnel, Thierry; Gramage-Doria, Rafael |
| Journal of publication | Chemical Communications |
| Year of publication | 2021 |
| a | 26.3794 ± 0.0016 Å |
| b | 26.3794 Å |
| c | 8.4535 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5882.6 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266572 (current) | 2021-06-19 | cif/ Adding structures of 7128516, 7128517 via cif-deposit CGI script. |
7128516.cif |
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Users of the data should acknowledge the original authors of the
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