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Information card for entry 7223426
Preview
| Coordinates | 7223426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 Br O Si |
|---|---|
| Calculated formula | C16 H21 Br O Si |
| SMILES | Brc1cc2ccc(O[Si](C)(C)C(C)(C)C)cc2cc1 |
| Title of publication | Methyl and t-butyl group rotation in a molecular solid: (1)H NMR spin-lattice relaxation and X-ray diffraction. |
| Authors of publication | Beckmann, Peter A.; Moore, Curtis E.; Rheingold, Arnold L. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 3 |
| Pages of publication | 1720 - 1726 |
| a | 7.0513 ± 0.0003 Å |
| b | 7.6501 ± 0.0002 Å |
| c | 15.5178 ± 0.0007 Å |
| α | 90° |
| β | 101.367 ± 0.001° |
| γ | 90° |
| Cell volume | 820.66 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0206 |
| Residual factor for significantly intense reflections | 0.0186 |
| Weighted residual factors for significantly intense reflections | 0.0424 |
| Weighted residual factors for all reflections included in the refinement | 0.043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.874 |
| 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 |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223426.cif |
| 176203 | 2016-02-05 | cif/ Updating files of 7223426 Original log message: Adding full bibliography for 7223426.cif. |
7223426.cif |
| 170912 | 2015-12-09 | cif/ Adding structures of 7223426 via cif-deposit CGI script. |
7223426.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.