Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7052023
Preview
Coordinates | 7052023.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H20 N6 O9 |
---|---|
Calculated formula | C18 H20 N6 O9 |
SMILES | c1(cc(c(cc1)N=Nc1ccc(c(c1)N(=O)=O)NC(CO)CO)N(=O)=O)N(=O)=O.CC(=O)C |
Title of publication | Solvatochromism and linear solvation energy relationship of diol- and proline-functionalized azo dyes using the Kamlet‒Taft and Catalán solvent parameter sets |
Authors of publication | Hofmann, Katja; Schreiter, Katja; Seifert, Andreas; Rüffer, Tobias; Lang, Heinrich; Spange, Stefan |
Journal of publication | New Journal of Chemistry |
Year of publication | 2008 |
Journal volume | 32 |
Journal issue | 12 |
Pages of publication | 2180 |
a | 6.78 ± 0.001 Å |
b | 8.097 ± 0.0008 Å |
c | 19.707 ± 0.0016 Å |
α | 95.732 ± 0.008° |
β | 96.607 ± 0.009° |
γ | 92.151 ± 0.006° |
Cell volume | 1068 ± 0.2 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0487 |
Residual factor for significantly intense reflections | 0.0343 |
Weighted residual factors for significantly intense reflections | 0.0852 |
Weighted residual factors for all reflections included in the refinement | 0.0917 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/7052023.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.