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Information card for entry 4066988
Preview
| Coordinates | 4066988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H33 I N2 O9 |
|---|---|
| Calculated formula | C32 H33 I N2 O9 |
| SMILES | O1[C@@H]([C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC)Cn1c[n+](C)cc1.[I-].O |
| Title of publication | Glucopyranoside-Incorporated N-Heterocyclic Carbene Complexes of Silver(I) and Palladium(II): Efficient Water-Soluble Suzuki−Miyaura Coupling Palladium(II) Catalysts |
| Authors of publication | Yang, Chien-Chan; Lin, Pei-Syuan; Liu, Fu-Chen; Lin, Ivan J. B.; Lee, Gene-Hsian; Peng, Shie-Ming |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 22 |
| Pages of publication | 5959 |
| a | 8.6829 ± 0.0005 Å |
| b | 9.3208 ± 0.0005 Å |
| c | 21.052 ± 0.0011 Å |
| α | 90° |
| β | 100.658 ± 0.001° |
| γ | 90° |
| Cell volume | 1674.38 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0852 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1609 |
| Weighted residual factors for all reflections included in the refinement | 0.1778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178561 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/69. |
4066988.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 {}' |
4066988.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066988.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066988.cif |
| 34046 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066988, 4066989, 4066990, 4066991, 4066992, 4066993 via cif-deposit CGI script. |
4066988.cif |
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Users of the data should acknowledge the original authors of the
structural data.