Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7038662
Preview
Coordinates | 7038662.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H20 F3 Fe N3 O2 |
---|---|
Calculated formula | C23 H20 F3 Fe N3 O2 |
SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)CNC(=O)c1c(OC2=CCC=CC2)n(nc1C(F)(F)F)C)[cH]1[cH]5[cH]6[cH]7[cH]81 |
Title of publication | Sedaxicenes: potential new antifungal ferrocene-based agents? |
Authors of publication | Rubbiani, R.; Blacque, O.; Gasser, G. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 15 |
Pages of publication | 6619 - 6626 |
a | 9.4458 ± 0.0003 Å |
b | 10.352 ± 0.0004 Å |
c | 11.047 ± 0.0004 Å |
α | 96.727 ± 0.003° |
β | 102.651 ± 0.003° |
γ | 100.958 ± 0.003° |
Cell volume | 1020.45 ± 0.07 Å3 |
Cell temperature | 183 ± 1 K |
Ambient diffraction temperature | 183 ± 1 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0411 |
Residual factor for significantly intense reflections | 0.0344 |
Weighted residual factors for significantly intense reflections | 0.0892 |
Weighted residual factors for all reflections included in the refinement | 0.0941 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
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/7038662.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.