Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082469
Preview
Coordinates | 4082469.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C107 H79 Cl N2 |
---|---|
Calculated formula | C107 H79 Cl N2 |
SMILES | [Cl-].c1n(cc[n+]1c1c(cc(cc1C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2)C)C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2)c1c(cc(cc1C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2)C)C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2.c1ccccc1 |
Title of publication | IPr*(2-Np)—An Exceedingly Bulky N-Heterocyclic Carbene |
Authors of publication | Dierick, Steve; Dewez, Damien F.; Markó, István E. |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 3 |
Pages of publication | 677 |
a | 39.809 ± 0.002 Å |
b | 14.0313 ± 0.0007 Å |
c | 37.0198 ± 0.0016 Å |
α | 90° |
β | 105.718 ± 0.005° |
γ | 90° |
Cell volume | 19905 ± 1.7 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.122 |
Residual factor for significantly intense reflections | 0.0908 |
Weighted residual factors for significantly intense reflections | 0.2217 |
Weighted residual factors for all reflections included in the refinement | 0.2427 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
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/4082469.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.