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Information card for entry 4110734
Preview
| Coordinates | 4110734.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C38 H19 B F20 O2 |
|---|---|
| Calculated formula | C38 H19 B F20 O2 |
| SMILES | Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.O=C1C(=C(C2C(=C1C)CCC([O+]=2)(C)C)C)C |
| Title of publication | Synthesis of the Phenoxonium Cation of an α-Tocopherol Model Compound Crystallized with Non-Nucleophilic [B(C6F5)4]-and (CB11H6Br6)- Anions |
| Authors of publication | Stephen B. Lee; Anthony C. Willis; Richard D. Webster |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 9332 - 9333 |
| a | 11.9549 ± 0.0002 Å |
| b | 17.498 ± 0.0004 Å |
| c | 17.3301 ± 0.0003 Å |
| α | 90° |
| β | 98.7693 ± 0.0013° |
| γ | 90° |
| Cell volume | 3582.85 ± 0.12 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for all reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8816 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110734.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4110734.cif |
| 178878 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/07. |
4110734.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110734.cif |
| 59556 | 2012-06-12 | cif/ Adding structures of 4110734 via cif-deposit CGI script. |
4110734.cif |
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Users of the data should acknowledge the original authors of the
structural data.