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Information card for entry 7112071
Preview
| Coordinates | 7112071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H33 N3 Pd |
|---|---|
| Calculated formula | C19 H33 N3 Pd |
| SMILES | [Pd]12([N]3(CCN(CC[N]1(CC3)C)C)C)c1ccccc1C(C2)(C)C |
| Title of publication | Dioxygen activation by an organometallic Pd(II) precursor: formation of a Pd(IV)-OH complex and its C-O bond formation reactivity |
| Authors of publication | Fengrui Qu; Julia R. Khusnutdinova; Nigam P. Rath; Liviu M. Mirica |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 3036 |
| a | 12.01 ± 0.005 Å |
| b | 14.065 ± 0.005 Å |
| c | 12.461 ± 0.005 Å |
| α | 90° |
| β | 113.96 ± 0.02° |
| γ | 90° |
| Cell volume | 1923.5 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0525 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180234 (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 7/11/20. |
7112071.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 {}' |
7112071.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7112071.cif |
| 104428 | 2014-03-11 | cif/ Adding structures of 7112071, 7112072, 7112073, 7112074 via cif-deposit CGI script. |
7112071.cif |
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