Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506657
Preview
Coordinates | 1506657.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3,5-dimethyl-4-(1,3,5-trimethyl-1H-pyridin-4-ylidene)-cyclohexa-2,5-Dienone |
---|---|
Formula | C17 H23 I N Na O2 |
Calculated formula | C17 H23 I N Na O2 |
SMILES | [Na]1(I)([OH]C)[O](c2cc(c(c(c2)C)c2c(c[n+](cc2C)C)C)C)[Na](I)([OH]C)[O]1c1cc(c(c(c1)C)c1c(c[n+](cc1C)C)C)C |
Title of publication | Efficient synthesis and structural characteristics of zwitterionic twisted pi-electron system biaryls. |
Authors of publication | Kang, Hu; Facchetti, Antonio; Stern, Charlotte L.; Rheingold, Arnold L.; Kassel, W. Scott; Marks, Tobin J. |
Journal of publication | Organic letters |
Year of publication | 2005 |
Journal volume | 7 |
Journal issue | 17 |
Pages of publication | 3721 - 3724 |
a | 12.235 ± 0.0007 Å |
b | 12.985 ± 0.0007 Å |
c | 12.7805 ± 0.0007 Å |
α | 90° |
β | 110.207 ± 0.0008° |
γ | 90° |
Cell volume | 1905.48 ± 0.18 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0275 |
Residual factor for significantly intense reflections | 0.0236 |
Weighted residual factors for significantly intense reflections | 0.0605 |
Weighted residual factors for all reflections included in the refinement | 0.0634 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
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/1506657.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.