Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4081491
Preview
Coordinates | 4081491.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H15 F Fe N2 O3 |
---|---|
Calculated formula | C17 H15 F Fe N2 O3 |
SMILES | C1(=O)NC(=O)C(=CN1CCC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)F |
Title of publication | Metallocene-Modified Uracils: Synthesis, Structure, and Biological Activity |
Authors of publication | Kowalski, Konrad; Skiba, Joanna; Oehninger, Luciano; Ott, Ingo; Solecka, Jolanta; Rajnisz, Aleksandra; Therrien, Bruno |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 20 |
Pages of publication | 5766 |
a | 6.8403 ± 0.0007 Å |
b | 11.1697 ± 0.0012 Å |
c | 11.2347 ± 0.0013 Å |
α | 116.487 ± 0.008° |
β | 92.487 ± 0.009° |
γ | 90.037 ± 0.009° |
Cell volume | 767.36 ± 0.15 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 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 | 0.141 |
Residual factor for significantly intense reflections | 0.1165 |
Weighted residual factors for significantly intense reflections | 0.3219 |
Weighted residual factors for all reflections included in the refinement | 0.3364 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
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/4081491.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.