Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4105362
Preview
Coordinates | 4105362.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H47 B N6 |
---|---|
Calculated formula | C39 H47 B N6 |
Title of publication | Superbasicity of a Bis-guanidino Compound with a Flexible Linker: A Theoretical and Experimental Study |
Authors of publication | Martyn P. Coles; Pedro J. Aragón-Sáez; Sarah H. Oakley; Peter B. Hitchcock; Matthew G. Davidson; Zvonimir B. Maksić; Robert Vianello; Ivo Leito; Ivari Kaljurand; David C. Apperley |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 16858 - 16868 |
a | 10.3288 ± 0.0003 Å |
b | 12.5828 ± 0.0003 Å |
c | 14.4276 ± 0.0004 Å |
α | 110.315 ± 0.002° |
β | 99.272 ± 0.001° |
γ | 100.188 ± 0.002° |
Cell volume | 1679.67 ± 0.08 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0948 |
Residual factor for significantly intense reflections | 0.0622 |
Weighted residual factors for significantly intense reflections | 0.1571 |
Weighted residual factors for all reflections included in the refinement | 0.1796 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4105362.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.