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Information card for entry 7111635
Preview
| Coordinates | 7111635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H16 |
|---|---|
| Calculated formula | C21 H16 |
| SMILES | c1cc2c3c(c(c4ccccc4)c4c(c3)CC4)Cc2cc1 |
| Title of publication | Platinum-catalyzed cycloisomerization of 1,4-enynes via activation of a sp3-hybridized C‒H bond |
| Authors of publication | Vasu, Dhananjayan; Das, Arindam; Liu, Rai-Shung |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 23 |
| Pages of publication | 4115 - 4117 |
| a | 7.2738 ± 0.0002 Å |
| b | 22.9796 ± 0.0006 Å |
| c | 8.8198 ± 0.0002 Å |
| α | 90° |
| β | 101.426 ± 0.002° |
| γ | 90° |
| Cell volume | 1445 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0607 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180230 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16. |
7111635.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 {}' |
7111635.cif |
| 96714 | 2014-01-29 | cif/ Adding structures of 7111635 via cif-deposit CGI script. |
7111635.cif |
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