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Information card for entry 4112783
Preview
| Coordinates | 4112783.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ir-metallacycle complex |
|---|---|
| Formula | C31 H56 Cl Ir O P2 |
| Calculated formula | C31 H48 Cl Ir O P2 |
| Title of publication | Double C-H Activation during Functionalization of Phenyl(methyl)ketene on Iridium(I) Using Alkynes. Synthesis of 1,4-Dien-3-ones |
| Authors of publication | Douglas B. Grotjahn; Justin M. Hoerter; John L. Hubbard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 8866 - 8867 |
| a | 10.028 ± 0.001 Å |
| b | 15.732 ± 0.002 Å |
| c | 21.362 ± 0.002 Å |
| α | 90° |
| β | 98.54 ± 0.01° |
| γ | 90° |
| Cell volume | 3332.7 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0736 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for all reflections | 0.219 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections | 1.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178898 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27. |
4112783.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 {}' |
4112783.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112783.cif |
| 65196 | 2012-09-05 | cif/ Adding structures of 4112783 via cif-deposit CGI script. |
4112783.cif |
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