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Information card for entry 2108609
Preview
| Coordinates | 2108609.cif |
|---|---|
| Structure factors | 2108609.hkl |
| Original paper (by DOI) | HTML |
| Formula | C18 H18 O6 |
|---|---|
| Calculated formula | C18 H18 O6 |
| SMILES | O(c1ccc(cc1OC)c1ccc(OC(=O)C)c(OC)c1)C(=O)C |
| Title of publication | Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle |
| Authors of publication | Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 3 |
| a | 11.304 ± 0.002 Å |
| b | 10.064 ± 0.002 Å |
| c | 14.496 ± 0.003 Å |
| α | 90° |
| β | 107.822 ± 0.01° |
| γ | 90° |
| Cell volume | 1570 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1641 |
| Weighted residual factors for all reflections included in the refinement | 0.1786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252092 (current) | 2020-05-16 | cif/ hkl/ Adding structures of 2108607, 2108608, 2108609, 2108610 via cif-deposit CGI script. |
2108609.cif 2108609.hkl |
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Users of the data should acknowledge the original authors of the
structural data.