Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068623
Preview
Coordinates | 4068623.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,3-diethyl-5-((2E,4E)-5-ferrocenylpenta-2,4-dienylidene)-2-thiobarbituric acid |
---|---|
Formula | C23 H24 Fe N2 O2 S |
Calculated formula | C23 H24 Fe N2 O2 S |
SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/C=C/C=C\1C(=O)N(C(=S)N(C1=O)CC)CC)[cH]1[cH]8[cH]7[cH]6[cH]51 |
Title of publication | Dipolar Second-Order Nonlinear Optical Chromophores Containing Ferrocene, Octamethylferrocene, and Ruthenocene Donors and Strong π-Acceptors: Crystal Structures and Comparison of π-Donor Strengths. |
Authors of publication | Kinnibrugh, Tiffany L.; Salman, Seyhan; Getmanenko, Yulia A.; Coropceanu, Veaceslav; Porter, 3rd, William W; Timofeeva, Tatiana V.; Matzger, Adam J.; Brédas, Jean-Luc; Marder, Seth R.; Barlow, Stephen |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 5 |
Pages of publication | 1350 - 1357 |
a | 7.845 ± 0.002 Å |
b | 10.258 ± 0.003 Å |
c | 14.989 ± 0.004 Å |
α | 74.724 ± 0.005° |
β | 85.733 ± 0.005° |
γ | 77.22 ± 0.005° |
Cell volume | 1134.6 ± 0.5 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 | 0.0434 |
Residual factor for significantly intense reflections | 0.0323 |
Weighted residual factors for significantly intense reflections | 0.0582 |
Weighted residual factors for all reflections included in the refinement | 0.0597 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
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/4068623.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.