Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7152717
Preview
Coordinates | 7152717.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-{(E)-5-[(E)-3-{4-(Diethylamino)phenyl}-1-{4-(dimethylamino)phenyl}allylidene]-4-phenylthiazol-2-ylidene}malononitrile |
---|---|
Formula | C33 H31 N5 S |
Calculated formula | C33 H31 N5 S |
SMILES | S1C(N=C(/C1=C(/C=C/c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(C)C)c1ccccc1)=C(C#N)C#N |
Title of publication | Cycloaddition reactions of polyenic donor-π-acceptor systems with an electron-rich alkyne: access to new chromophores with second-order optical nonlinearities. |
Authors of publication | Galán, Elena; Andreu, Raquel; Garín, Javier; Orduna, Jesús; Villacampa, Belén; Diosdado, Beatriz E. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2012 |
Journal volume | 10 |
Journal issue | 43 |
Pages of publication | 8684 - 8691 |
a | 8.5856 ± 0.0003 Å |
b | 13.3808 ± 0.001 Å |
c | 13.8389 ± 0.0009 Å |
α | 66.612 ± 0.007° |
β | 77.281 ± 0.004° |
γ | 77.711 ± 0.005° |
Cell volume | 1409.37 ± 0.17 Å3 |
Cell temperature | 298 ± 1 K |
Ambient diffraction temperature | 298 ± 1 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1598 |
Residual factor for significantly intense reflections | 0.0419 |
Weighted residual factors for significantly intense reflections | 0.0365 |
Weighted residual factors for all reflections included in the refinement | 0.0424 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.805 |
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/7152717.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.