Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548293
Preview
Coordinates | 1548293.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C53 H45 B3 F20 N4 O2 |
---|---|
Calculated formula | C53 H45 B3 F20 N4 O2 |
SMILES | [B](B1OC(C(O1)(C)C)(C)C)([n]1ccc(N(C)C)cc1)(=C1N(C)C(C)=C(N1C)C)c1c(cc(cc1C)C)C.[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)c1c(F)c(F)c(F)c(F)c1F |
Title of publication | Addition of dihydrogen to a borylborenium center. |
Authors of publication | Zheng, Junhao; Li, Zhen Hua; Wang, Huadong |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 6 |
Pages of publication | 1433 - 1438 |
a | 8.281 ± 0.002 Å |
b | 27.653 ± 0.007 Å |
c | 23.173 ± 0.006 Å |
α | 90° |
β | 91.817 ± 0.004° |
γ | 90° |
Cell volume | 5304 ± 2 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1993 |
Residual factor for significantly intense reflections | 0.0845 |
Weighted residual factors for significantly intense reflections | 0.2217 |
Weighted residual factors for all reflections included in the refinement | 0.3035 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71073 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/1548293.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.