Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020079
Preview
| Coordinates | 2020079.cif |
|---|---|
| Structure factors | 2020079.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2''-Bis[hydroxybis(4-methylphenyl)methyl]-1,1':4',1''-terphenyl acetonitrile monosolvate |
|---|---|
| Formula | C50 H45 N O2 |
| Calculated formula | C50 H45 N O2 |
| SMILES | OC(c1ccc(cc1)C)(c1ccc(cc1)C)c1ccccc1c1ccc(cc1)c1ccccc1C(O)(c1ccc(cc1)C)c1ccc(cc1)C.N#CC |
| 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 | 7.9452 ± 0.0002 Å |
| b | 14.2079 ± 0.0004 Å |
| c | 17.8589 ± 0.0005 Å |
| α | 83.687 ± 0.002° |
| β | 78.583 ± 0.002° |
| γ | 76.417 ± 0.002° |
| Cell volume | 1916.57 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1003 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1368 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
2020079.cif 2020079.hkl |
| 181870 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020079.cif 2020079.hkl |
| 153310 | 2015-08-09 | cif/ hkl/ Adding structures of 2020075, 2020076, 2020077, 2020078, 2020079 via cif-deposit CGI script. |
2020079.cif 2020079.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.