Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4326257
Preview
Coordinates | 4326257.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | B3 Br3 H3 N3 |
---|---|
Calculated formula | B3 Br3 H3 N3 |
SMILES | B1(NB(NB(N1)Br)Br)Br |
Title of publication | Fast H/D Exchange of B,B',B"-Tribromoborazine in C6D6 in the Presence of Aluminum Tribromide: First Evidence for an Electrophilic Substitution Reaction of Borazines in Solution |
Authors of publication | Alexey Y. Timoshkin; Igor V. Kazakov; Anna S. Lisovenko; Michael Bodensteiner; Manfred Scheer |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 9039 - 9044 |
a | 14.1228 ± 0.0008 Å |
b | 13.8457 ± 0.0007 Å |
c | 4.0654 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 794.95 ± 0.07 Å3 |
Cell temperature | 123 ± 1 K |
Ambient diffraction temperature | 123 ± 1 K |
Number of distinct elements | 4 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.0523 |
Residual factor for significantly intense reflections | 0.0323 |
Weighted residual factors for significantly intense reflections | 0.0655 |
Weighted residual factors for all reflections included in the refinement | 0.0697 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
Diffraction radiation probe | x-ray |
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/4326257.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.