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Information card for entry 7205673
Preview
| Coordinates | 7205673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4(1,5-bis(4-pyridyl)-1,4-pentadiene-3- one).3(phloroglucinol).4(H2O) |
|---|---|
| Chemical name | 4(1,5-bis(4-pyridyl)-1,4-pentadiene-3-one).3(phloroglucinol).4(H2O) |
| Formula | C78 H74 N8 O17 |
| Calculated formula | C78 H66 N8 O17 |
| SMILES | O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.O.O.O.O |
| Title of publication | Solid state double [2 + 2] photochemical reactions in the co-crystal forms of 1,5-bis(4-pyridyl)-1,4-pentadiene-3-one: establishing mechanism using single crystal X-ray, UV and 1H NMR |
| Authors of publication | Santra, Ramkinkar; Biradha, Kumar |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3246 |
| a | 19.3013 ± 0.0016 Å |
| b | 15.3054 ± 0.0013 Å |
| c | 28.1176 ± 0.0019 Å |
| α | 90° |
| β | 122.935 ± 0.004° |
| γ | 90° |
| Cell volume | 6971.4 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1256 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1616 |
| Weighted residual factors for all reflections included in the refinement | 0.1901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180387 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/56. |
7205673.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 {}' |
7205673.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205673.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205673.cif |
| 20986 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205672, 7205673, 7205674, 7205675, 7205676 via cif-deposit CGI script. |
7205673.cif |
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Users of the data should acknowledge the original authors of the
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