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Information card for entry 2108607
Preview
| Coordinates | 2108607.cif |
|---|---|
| Structure factors | 2108607.hkl |
| Original paper (by DOI) | HTML |
| Formula | C36 H58 O4 |
|---|---|
| Calculated formula | C36 H58 O4 |
| SMILES | c1cc(c(cc1c1ccc(c(c1)OCCCCCC)OCCCCCC)OCCCCCC)OCCCCCC |
| 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 | 22.486 ± 0.002 Å |
| b | 8.8585 ± 0.0009 Å |
| c | 8.3874 ± 0.0008 Å |
| α | 90° |
| β | 96.221 ± 0.003° |
| γ | 90° |
| Cell volume | 1660.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1083 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.254 |
| 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. |
2108607.cif 2108607.hkl |
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Users of the data should acknowledge the original authors of the
structural data.