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Information card for entry 4027379
Preview
| Coordinates | 4027379.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis([3-(tert-butyl-diphenyl-silanyloxy)-diphenyl]-phenylmethyl)-ethynylethyne |
|---|---|
| Formula | C74 H66 O2 Si2 |
| Calculated formula | C74 H66 O2 Si2 |
| SMILES | c1(cccc(c1)C(c1ccccc1)(c1ccccc1)C#CC#CC(c1cccc(c1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(C(C)(C)C)c1ccccc1 |
| 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 | 16.6789 ± 0.0003 Å |
| b | 9.6995 ± 0.0002 Å |
| c | 18.7844 ± 0.0004 Å |
| α | 90° |
| β | 98.08 ± 0.001° |
| γ | 90° |
| Cell volume | 3008.72 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1465 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1354 |
| Weighted residual factors for all reflections included in the refinement | 0.1682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
4027379.cif |
| 81461 | 2013-04-15 | cif/ Adding structures of 4027379 via cif-deposit CGI script. |
4027379.cif |
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Users of the data should acknowledge the original authors of the
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