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Information card for entry 2020077
Preview
| Coordinates | 2020077.cif |
|---|---|
| Structure factors | 2020077.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2''-Bis[hydroxybis(4-methylphenyl)methyl]-1,1':4',1''-terphenyl |
|---|---|
| Formula | C48 H42 O2 |
| Calculated formula | C48 H42 O2 |
| SMILES | C(c1ccc(cc1)C)(c1ccc(cc1)C)(O)c1ccccc1c1ccc(c2c(C(c3ccc(cc3)C)(c3ccc(cc3)C)O)cccc2)cc1 |
| Title of publication | Two terphenyl-based diol hosts and corresponding solvent inclusions with dimethylformamide and acetonitrile |
| Authors of publication | Klien, Hendrik; Seichter, Wilhelm; Skobridis, Konstantinos; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| a | 9.4052 ± 0.0003 Å |
| b | 13.1823 ± 0.0005 Å |
| c | 15.6828 ± 0.0005 Å |
| α | 79.371 ± 0.002° |
| β | 80.965 ± 0.002° |
| γ | 74.371 ± 0.002° |
| Cell volume | 1828.49 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0932 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020077.cif 2020077.hkl |
| 181870 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020077.cif 2020077.hkl |
| 153310 | 2015-08-09 | cif/ hkl/ Adding structures of 2020075, 2020076, 2020077, 2020078, 2020079 via cif-deposit CGI script. |
2020077.cif 2020077.hkl |
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Users of the data should acknowledge the original authors of the
structural data.