Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033190
Preview
Coordinates | 4033190.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H22 B N3 |
---|---|
Calculated formula | C18 H22 B N3 |
SMILES | [BH2](=C1N(C)N=CN1C)c1c2CCCCc2cc2ccccc12 |
Title of publication | N-Heterocyclic Carbene Boranes are Hydrogen Donors in Masamune-Bergman Reactions of Benzo[3,4]cyclodec-3-ene-1,5-diynes. |
Authors of publication | Watanabe, Takashi; Geib, Steven J.; Curran, Dennis P.; Taniguchi, Tsuyoshi |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 24 |
Pages of publication | 13034 - 13042 |
a | 21.63 ± 0.005 Å |
b | 10.13 ± 0.005 Å |
c | 7.429 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1627.8 ± 1 Å3 |
Cell temperature | 230 ± 2 K |
Ambient diffraction temperature | 230 ± 2 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.1766 |
Residual factor for significantly intense reflections | 0.0791 |
Weighted residual factors for significantly intense reflections | 0.1621 |
Weighted residual factors for all reflections included in the refinement | 0.2118 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4033190.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.