Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030026
Preview
Coordinates | 4030026.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H7 N O3 |
---|---|
Calculated formula | C15 H7 N O3 |
SMILES | O=c1c2c(C(=O)NC2=O)c2cccc3cccc1c23 |
Title of publication | 1-Oxo-1H-phenalene-2,3-dicarbonitrile Heteroaromatic Scaffold: Revised Structure and Mechanistic Studies. |
Authors of publication | Lenk, Romaric; Tessier, Arnaud; Lefranc, Pierre; Silvestre, Virginie; Planchat, Aurélien; Blot, Virginie; Dubreuil, Didier; Lebreton, Jacques |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 20 |
Pages of publication | 9754 - 9761 |
a | 12.8326 ± 0.0002 Å |
b | 5.3196 ± 0.0004 Å |
c | 7.7207 ± 0.0006 Å |
α | 90° |
β | 90.073 ± 0.004° |
γ | 90° |
Cell volume | 527.05 ± 0.06 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1015 |
Residual factor for significantly intense reflections | 0.0627 |
Weighted residual factors for significantly intense reflections | 0.1216 |
Weighted residual factors for all reflections included in the refinement | 0.1421 |
Goodness-of-fit parameter for significantly intense reflections | 1.55 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.55 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71069 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/4030026.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.