Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4076989
Preview
| Coordinates | 4076989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H31 Br N4 Pd |
|---|---|
| Calculated formula | C34 H31 Br N4 Pd |
| SMILES | [Pd](C(c1c(cccc1)C#N)=Nc1c(cccc1C)C)(Br)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C |
| Title of publication | Study of the Reactivity of 2-Acetyl-, 2-Cyano-, 2-Formyl-, and 2-Vinylphenyl Palladium(II) Complexes. Mono- and Triinsertion of an Isocyanide into the Pd−C Bond. A 2-Cyanophenyl Palladium Complex as a Ligand |
| Authors of publication | Vicente, José; Abad, José-Antonio; Martínez-Viviente, Eloísa; Jones, Peter G. |
| Journal of publication | Organometallics |
| Year of publication | 2002 |
| Journal volume | 21 |
| Journal issue | 21 |
| Pages of publication | 4454 |
| a | 16.1064 ± 0.0018 Å |
| b | 8.1967 ± 0.001 Å |
| c | 24.146 ± 0.003 Å |
| α | 90° |
| β | 108.072 ± 0.003° |
| γ | 90° |
| Cell volume | 3030.5 ± 0.6 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178658 (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 4/07/69. |
4076989.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076989.cif |
| 54133 | 2012-04-21 | cif/ Adding structures of 4076988, 4076989, 4076990, 4076991, 4076992, 4076993, 4076994, 4076995, 4076996, 4076997, 4076998 via cif-deposit CGI script. |
4076989.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.