Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071194
Preview
| Coordinates | 4071194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H32 I P Pd |
|---|---|
| Calculated formula | C31 H32 I P Pd |
| SMILES | [Pd]12(I)([P](c3ccccc3)(c3ccccc3)c3ccccc3)C[C]1(=[CH]2C(C)(C)C)c1ccccc1 |
| Title of publication | Insertion Reactions of Allenes with Palladium Aryl Complexes [PdI(Ph)(PPh3)]2and PdI(Ph)(dppe) |
| Authors of publication | Bai, Tao; Xue, Liqin; Xue, Peng; Zhu, Jun; Sung, Herman Ho-Yung; Ma, Shengming; Wiliams, Ian Duncan; Lin, Zhenyang; Jia, Guochen |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 11 |
| Pages of publication | 2614 |
| a | 14.8326 ± 0.0011 Å |
| b | 10.1125 ± 0.0007 Å |
| c | 18.9106 ± 0.0014 Å |
| α | 90° |
| β | 95.575 ± 0.001° |
| γ | 90° |
| Cell volume | 2823.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0226 |
| Residual factor for significantly intense reflections | 0.0197 |
| Weighted residual factors for significantly intense reflections | 0.0484 |
| Weighted residual factors for all reflections included in the refinement | 0.0494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178600 (current) | 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 4/07/11. |
4071194.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071194.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071194.cif |
| 43100 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071193, 4071194, 4071195, 4071196, 4071197, 4071198 via cif-deposit CGI script. |
4071194.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.