Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4065826
Preview
| Coordinates | 4065826.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (C6F5)H2BS(CH3)2 |
|---|---|
| Formula | C8 H8 B F5 S |
| Calculated formula | C8 H8 B F5 S |
| SMILES | [BH2]([S](C)C)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Synthesis and Structure of the Dimethyl Sulfide Adducts of Mono- and Bis(pentafluorophenyl)borane |
| Authors of publication | Fuller, Anna-Marie; Hughes, David L.; Lancaster, Simon J.; White, Callum M. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 9 |
| Pages of publication | 2194 |
| a | 12.1602 ± 0.0006 Å |
| b | 6.0157 ± 0.0003 Å |
| c | 13.4785 ± 0.0007 Å |
| α | 90° |
| β | 99.859 ± 0.005° |
| γ | 90° |
| Cell volume | 971.42 ± 0.09 Å3 |
| Cell temperature | 140 ± 1 K |
| Ambient diffraction temperature | 140 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4065826.cif |
| 178551 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/58. |
4065826.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065826.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065826.cif |
| 33700 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4065825, 4065826 via cif-deposit CGI script. |
4065826.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.