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Information card for entry 7220776
Preview
| Coordinates | 7220776.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,4-bis-(([3-hydroxy-diphenyl]-phenylmethyl)-ethynyl)-phenylene methanol solvate |
|---|---|
| Chemical name | 1,4-bis-(([3-hydroxy-diphenyl]-phenylmethyl)-ethynyl)-phenylene methanol solvate |
| Formula | C48 H25 O6 |
| Calculated formula | C50 H42 O4 |
| SMILES | Oc1cccc(C(C#Cc2ccc(cc2)C#CC(c2cc(O)ccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c1.CO.CO |
| Title of publication | Crystalline arrays of molecular rotors with TIPS-trityl and phenolic-trityl stators using phenylene, 1,2-difluorophenylene and pyridine rotators |
| Authors of publication | Arcos-Ramos, Rafael; Rodriguez-Molina, Braulio; Ramirez-Montes, Pedro; Gonzalez-Rodriguez, Edgar; Ochoa, Maria; Santillan, Rosa; Farfán, Norberto; Garcia-Garibay, Miguel A |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 8.5248 ± 0.001 Å |
| b | 8.5869 ± 0.001 Å |
| c | 14.1894 ± 0.0017 Å |
| α | 75.054 ± 0.002° |
| β | 80.68 ± 0.002° |
| γ | 70.627 ± 0.002° |
| Cell volume | 943.39 ± 0.19 Å3 |
| Cell temperature | 393 ± 2 K |
| Ambient diffraction temperature | 393 ± 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 | 0.0526 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220776.cif |
| 139252 | 2015-06-16 | cif/ Adding structures of 7220772, 7220773, 7220774, 7220775, 7220776 via cif-deposit CGI script. |
7220776.cif |
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Users of the data should acknowledge the original authors of the
structural data.