Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027902
Preview
Coordinates | 4027902.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H29 N3 |
---|---|
Calculated formula | C34 H29 N3 |
SMILES | N#C/C(=C(\c1cc2C(c3c(c2cc1)ccc(N(c1ccccc1)c1ccccc1)c3)(CC)CC)C)C#N |
Title of publication | Design, Synthesis, and Structural and Spectroscopic Studies of Push-Pull Two-Photon Absorbing Chromophores with Acceptor Groups of Varying Strength |
Authors of publication | Alma R. Morales; Andrew Frazer; Adam W. Woodward; Hyo-Yang Ahn-White; Alexandr Fonari; Paul Tongwa; Tatiana Timofeeva; Kevin D. Belfield |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 1014 - 1025 |
a | 8.7255 ± 0.0012 Å |
b | 10.875 ± 0.0015 Å |
c | 15.855 ± 0.002 Å |
α | 98.469 ± 0.002° |
β | 101.687 ± 0.002° |
γ | 110.096 ± 0.002° |
Cell volume | 1344.6 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0743 |
Residual factor for significantly intense reflections | 0.0434 |
Weighted residual factors for significantly intense reflections | 0.0965 |
Weighted residual factors for all reflections included in the refinement | 0.1083 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
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/4027902.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.