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Information card for entry 4079446
Preview
| Coordinates | 4079446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H29 I N4 Pd |
|---|---|
| Calculated formula | C19 H29 I N4 Pd |
| SMILES | C[Pd]12(C)(C)[n]3c4CN(Cc5cccc(C[N]2(Cc3ccc4)C)[n]15)C.[I-] |
| Title of publication | Detection of Pd(III) and Pd(IV) Intermediates during the Aerobic Oxidative C–C Bond Formation from a Pd(II) Dimethyl Complex |
| Authors of publication | Tang, Fengzhi; Zhang, Ying; Rath, Nigam P.; Mirica, Liviu M. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 18 |
| Pages of publication | 6690 |
| a | 14.2427 ± 0.0015 Å |
| b | 12.4519 ± 0.0013 Å |
| c | 11.2446 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1994.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 46 |
| Hermann-Mauguin space group symbol | I m a 2 |
| Hall space group symbol | I 2 -2a |
| Residual factor for all reflections | 0.028 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections included in the refinement | 0.0544 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4079446.cif |
| 178683 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/94. |
4079446.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 {}' |
4079446.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079446.cif |
| 72442 | 2013-01-21 | cif/ Adding structures of 4079445, 4079446 via cif-deposit CGI script. |
4079446.cif |
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Users of the data should acknowledge the original authors of the
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