Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514239
Preview
Coordinates | 4514239.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H25 B O3 |
---|---|
Calculated formula | C20 H25 B O3 |
SMILES | O([C@@H](c1ccccc1)Cc1ccccc1)B1OC(C(O1)(C)C)(C)C |
Title of publication | Activation of Epoxides by a Cooperative Iron‒Thiolate Catalyst: Intermediacy of Ferrous Alkoxides in Catalytic Hydroboration |
Authors of publication | Song, Heng; Ye, Ke; Geng, Peiyu; Han, Xiao; Liao, Rongzhen; Tung, Chen-Ho; Wang, Wenguang |
Journal of publication | ACS Catalysis |
Year of publication | 2017 |
Journal volume | 7 |
Journal issue | 11 |
Pages of publication | 7709 |
a | 6.468 ± 0.002 Å |
b | 24.149 ± 0.009 Å |
c | 12.121 ± 0.004 Å |
α | 90° |
β | 101.11 ± 0.016° |
γ | 90° |
Cell volume | 1857.8 ± 1.1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173.15 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.116 |
Residual factor for significantly intense reflections | 0.0839 |
Weighted residual factors for significantly intense reflections | 0.1856 |
Weighted residual factors for all reflections included in the refinement | 0.2079 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
Diffraction radiation wavelength | 0.71 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4514239.html
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.