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Information card for entry 7111130
Preview
| Coordinates | 7111130.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H22 O3 |
|---|---|
| Calculated formula | C19 H22 O3 |
| SMILES | O=C1C23CCCCC2(CCCC3)c2c1ccc(c2)C(=O)OC |
| Title of publication | Latent chemical behavior revealed in the crystalline state: novel photochemistry of a cis-9-decalyl aryl ketone |
| Authors of publication | Cheung, Eugene; Kang, Ting; Scheffer, John R.; Trotter, James |
| Journal of publication | Chemical Communications |
| Year of publication | 2000 |
| Journal issue | 23 |
| Pages of publication | 2309 |
| a | 11.209 ± 0.001 Å |
| b | 10.149 ± 0.001 Å |
| c | 7.5641 ± 0.0008 Å |
| α | 90° |
| β | 70.368 ± 0.009° |
| γ | 90° |
| Cell volume | 810.47 ± 0.14 Å3 |
| Cell temperature | 294.2 K |
| Ambient diffraction temperature | 294.2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for all reflections | 0.0464 |
| Weighted residual factors for all reflections included in the refinement | 0.0444 |
| Goodness-of-fit parameter for all reflections | 2.554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.756 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7111130.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 {}' |
7111130.cif |
| 96257 | 2014-01-29 | cif/ Adding structures of 7111130, 7111131, 7111132 via cif-deposit CGI script. |
7111130.cif |
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Users of the data should acknowledge the original authors of the
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