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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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180074 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/20. |
7052023.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052023.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052023.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7052023.cif |
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Users of the data should acknowledge the original authors of the
structural data.