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Information card for entry 2108610
Preview
| Coordinates | 2108610.cif |
|---|---|
| Structure factors | 2108610.hkl |
| Original paper (by DOI) | HTML |
| Formula | C16 H18 O4 |
|---|---|
| Calculated formula | C16 H18 O4 |
| SMILES | O(c1ccc(cc1OC)c1ccc(OC)c(OC)c1)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 | 13.1 ± 0.0007 Å |
| b | 7.6709 ± 0.0003 Å |
| c | 15.2881 ± 0.0007 Å |
| α | 90° |
| β | 110.181 ± 0.005° |
| γ | 90° |
| Cell volume | 1441.97 ± 0.12 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0936 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2108610.cif 2108610.hkl |
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Users of the data should acknowledge the original authors of the
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