Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4113338
Preview
| Coordinates | 4113338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C73.5 H64 N2 O6.5 P2 Pd |
|---|---|
| Calculated formula | C73.5 H64 N2 O6.5 P2 Pd |
| SMILES | [Pd]12([P](c3ccc4ccccc4c3c3c4ccccc4ccc3[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)N1C(=O)C3(OCCO3)c3c1c(ccc3)[C@@]1(C(=O)N(c3ccccc13)Cc1ccccc1)[C@H]2C.CO.OC.OC |
| Title of publication | Enantioselective Synthesis of Six-Membered Palladacycles Having Metal-Bound Stereogenic Carbons: Isolation and Reactivity of Palladacycles Containing Readily Accessible β-Hydrogens |
| Authors of publication | Brenda J. Burke; Larry E. Overman |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 16820 - 16833 |
| a | 11.6198 ± 0.0004 Å |
| b | 32.9442 ± 0.0012 Å |
| c | 15.9498 ± 0.0006 Å |
| α | 90° |
| β | 90.559 ± 0.001° |
| γ | 90° |
| Cell volume | 6105.4 ± 0.4 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0633 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4113338.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 {}' |
4113338.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113338.cif |
| 65877 | 2012-09-06 | cif/ Adding structures of 4113338 via cif-deposit CGI script. |
4113338.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.