Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236068
Preview
| Coordinates | 2236068.cif |
|---|---|
| Structure factors | 2236068.hkl |
| Original IUCr paper | HTML |
| Common name | <i>trans</i>-Iodido(pyrazinyl-κ<i>C</i>^2^)bis(triphenylphosphane- κ<i>P</i>)palladium(II) |
|---|---|
| Formula | C40 H33 I N2 P2 Pd |
| Calculated formula | C40 H33 I N2 P2 Pd |
| SMILES | [Pd](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1nccnc1 |
| Title of publication | <i>trans</i>-Iodido(pyrazinyl-κ<i>C</i>^2^)bis(triphenylphosphane-κ<i>P</i>)palladium(II) |
| Authors of publication | Tu, Yao-Jen; Wang, Hsiao-Fen; Lee, Gene-Hsiang; Yih, Kuang-Hway; Tang, Xiao-Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1419 - m1420 |
| a | 21.5786 ± 0.0009 Å |
| b | 19.8596 ± 0.0009 Å |
| c | 16.9192 ± 0.0008 Å |
| α | 90° |
| β | 106.695 ± 0.0011° |
| γ | 90° |
| Cell volume | 6945 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.075 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181282 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/60. |
2236068.cif 2236068.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236068.cif 2236068.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236068.cif 2236068.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236068.cif 2236068.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236068.cif 2236068.hkl |
| 69606 | 2012-12-21 | cif/ Adding structures of 2236068 via cif-deposit CGI script. |
2236068.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.