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Information card for entry 7052080
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| Coordinates | 7052080.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 N4 O3 |
|---|---|
| Calculated formula | C12 H14 N4 O3 |
| Title of publication | Structure and tautomerism of azo coupling products from N-alkylenaminones derived from acetylacetone and benzoylacetone in solid phase and in solution |
| Authors of publication | Petr Šimůnek; Markéta Svobodová; Valerio Bertolasi; Loretta Pretto; Antonín Lyčka; Vladimír Macháček |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2007 |
| Journal volume | 31 |
| Journal issue | 3 |
| Pages of publication | 429 |
| a | 10.2904 ± 0.0002 Å |
| b | 8.7167 ± 0.0002 Å |
| c | 14.0155 ± 0.0003 Å |
| α | 90° |
| β | 100.932 ± 0.0009° |
| γ | 90° |
| Cell volume | 1234.36 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7052080.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052080.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052080.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7052080.cif |
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Users of the data should acknowledge the original authors of the
structural data.