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Information card for entry 4512276
Preview
| Coordinates | 4512276.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 O |
|---|---|
| Calculated formula | C22 H18 O |
| SMILES | O=C(C(=C\c1cc(C)ccc1)\c1ccccc1)c1ccccc1 |
| Title of publication | Palladium-Catalyzed Dehydrogenative β-Arylation of Simple Saturated Carbonyls by Aryl Halides |
| Authors of publication | Gandeepan, Parthasarathy; Rajamalli, P.; Cheng, Chien-Hong |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 12 |
| Pages of publication | 4485 |
| a | 5.8215 ± 0.0003 Å |
| b | 8.3087 ± 0.0004 Å |
| c | 33.2148 ± 0.0016 Å |
| α | 90° |
| β | 94.567 ± 0.001° |
| γ | 90° |
| Cell volume | 1601.47 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0744 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512276.cif |
| 179669 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/22. |
4512276.cif |
| 131319 | 2015-02-07 | cif/ Updating files of 4512275, 4512276, 4512277 Original log message: Adding full bibliography for 4512275--4512277.cif. |
4512276.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 {}' |
4512276.cif |
| 127339 | 2014-11-16 | cif/ Adding structures of 4512276 via cif-deposit CGI script. |
4512276.cif |
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Users of the data should acknowledge the original authors of the
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