Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4108105
Preview
Coordinates | 4108105.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H14 B F20 Mn N O7 |
---|---|
Calculated formula | C32 H6 B F20 Mn N O3 |
SMILES | [Mn]1234([c]5(N)[cH]1[cH]2[cH]3[cH]45)(C#[O])(C#[O])C#[O].Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
Title of publication | Cymantrene Radical Cation Family: Spectral and Structural Characterization of the Half-Sandwich Analogues of Ferrocenium Ion |
Authors of publication | Derek R. Laws; Daesung Chong; Karen Nash; Arnold L. Rheingold; William E. Geiger |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 9859 - 9870 |
a | 11.1365 ± 0.0008 Å |
b | 11.5717 ± 0.0008 Å |
c | 14.7086 ± 0.001 Å |
α | 101.326 ± 0.001° |
β | 111.616 ± 0.001° |
γ | 102.739 ± 0.001° |
Cell volume | 1636.3 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0603 |
Residual factor for significantly intense reflections | 0.0462 |
Weighted residual factors for significantly intense reflections | 0.1099 |
Weighted residual factors for all reflections included in the refinement | 0.1169 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
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/4108105.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.