Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4126080
Preview
Coordinates | 4126080.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H15 B10 N O2 |
---|---|
Calculated formula | C10 H15 B10 N O2 |
SMILES | O=C1N(C(=O)c2c1cccc2)[B]1234[BH]567[BH]891[CH]1%10%11[BH]%1228[BH]283[CH]3%13%14[BH]452[BH]27%13[BH]69%10[BH]%11%142[BH]1%1283 |
Title of publication | Cage-walking: Vertex Differentiation by Palladium-Catalyzed Isomerization of B(9)-Bromo-meta-Carborane. |
Authors of publication | Dziedzic, Rafal Miroslaw; Martin, Joshua L.; Axtell, Jonathan C.; Saleh, Liban M. A.; Ong, Ta-Chung; Yang, Yun-Fang; Messina, Marco S.; Rheingold, Arnold L.; Houk, Kendall N.; Spokoyny, Alexander M. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
a | 6.8825 ± 0.0001 Å |
b | 34.5844 ± 0.0005 Å |
c | 12.4876 ± 0.0002 Å |
α | 90° |
β | 93.418 ± 0.001° |
γ | 90° |
Cell volume | 2967.1 ± 0.08 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.071 |
Residual factor for significantly intense reflections | 0.0654 |
Weighted residual factors for significantly intense reflections | 0.1551 |
Weighted residual factors for all reflections included in the refinement | 0.1615 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
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/4126080.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.