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Information card for entry 4026596
Preview
| Coordinates | 4026596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H20 N4 O5 |
|---|---|
| Calculated formula | C19 H20 N4 O5 |
| SMILES | O=N(=O)c1c(N/N=C2\CCC(OCc3ccccc3)CC2)ccc(N(=O)=O)c1 |
| Title of publication | Spectroscopic and X-ray Crystallographic Evidence for Electrostatic Effects in 4-Substituted Cyclohexanone-Derived Hydrazones, Imines, and Corresponding Salts |
| Authors of publication | David J. Dibble; Joseph W. Ziller; K. A. Woerpel |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 7706 - 7719 |
| a | 5.9628 ± 0.0005 Å |
| b | 11.7329 ± 0.0009 Å |
| c | 13.0844 ± 0.001 Å |
| α | 101.225 ± 0.001° |
| β | 94.5613 ± 0.0009° |
| γ | 103.631 ± 0.001° |
| Cell volume | 865.01 ± 0.12 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178444 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65. |
4026596.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4026596.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026596.cif |
| 39711 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4026596 via cif-deposit CGI script. |
4026596.cif |
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Users of the data should acknowledge the original authors of the
structural data.