Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064543
Preview
| Coordinates | 4064543.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Rucaphos)Ni(C4H7)CN, 16a in manuscript |
|---|---|
| Formula | C53 H55 N Ni O2 P2 |
| Calculated formula | C53 H55 N Ni O2 P2 |
| Title of publication | Highly Efficient Nickel-Catalyzed 2-Methyl-3-butenenitrile Isomerization: Applications and Mechanistic Studies Employing the TTP Ligand Family |
| Authors of publication | Tauchert, Michael E.; Warth, Daniel C. M.; Braun, Sebastian M.; Gruber, Irene; Ziesak, Alexandra; Rominger, Frank; Hofmann, Peter |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 10 |
| Pages of publication | 2790 |
| a | 33.9156 ± 0.0005 Å |
| b | 13.0276 ± 0.0002 Å |
| c | 25.7532 ± 0.0001 Å |
| α | 90° |
| β | 129.098 ± 0.001° |
| γ | 90° |
| Cell volume | 8830.7 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1054 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.1764 |
| Weighted residual factors for all reflections included in the refinement | 0.1997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178539 (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 4/06/45. |
4064543.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064543.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064543.cif |
| 32940 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064537, 4064538, 4064539, 4064540, 4064541, 4064542, 4064543, 4064544, 4064545 via cif-deposit CGI script. |
4064543.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.