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Information card for entry 4027381
Preview
| Coordinates | 4027381.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis(tris-[3-(tert-butyl-diphenyl-silanyloxy)-diphenyl]-phenylmethyl) -ethynylethyne |
|---|---|
| Formula | C138 H138 O6 Si6 |
| Calculated formula | C138 H138 O6 Si6 |
| SMILES | C(#CC(c1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc1)(c1cccc(c1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc1)C#CC(c1cccc(c1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)ccc1)c1cccc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1 |
| Title of publication | Synthesis and Evaluation of Molecular Rotors with Large and Bulky tert-Butyldiphenylsilyloxy-Substituted Trityl Stators |
| Authors of publication | Rafael Arcos-Ramos; Braulio Rodríguez-Molina; Margarita Romero; J. Manuel Méndez-Stivalet; María Eugenia Ochoa; Pedro I. Ramírez-Montes; Rosa Santillan; Miguel A. Garcia-Garibay; Norberto Farfán |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 6887 - 6894 |
| a | 13.0434 ± 0.0003 Å |
| b | 14.8934 ± 0.0007 Å |
| c | 16.8459 ± 0.0008 Å |
| α | 71.822 ± 0.001° |
| β | 74.263 ± 0.003° |
| γ | 71.997 ± 0.003° |
| Cell volume | 2901.1 ± 0.2 Å3 |
| Cell temperature | 171 ± 2 K |
| Ambient diffraction temperature | 171 ± 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 | 0.1578 |
| Residual factor for significantly intense reflections | 0.08 |
| Weighted residual factors for significantly intense reflections | 0.1468 |
| Weighted residual factors for all reflections included in the refinement | 0.1795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178452 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73. |
4027381.cif |
| 81463 | 2013-04-15 | cif/ Adding structures of 4027381 via cif-deposit CGI script. |
4027381.cif |
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