Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068973
Preview
| Coordinates | 4068973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C94 H107 N15 Ni2 O7 |
|---|---|
| Calculated formula | C94 H107 N15 Ni2 O7 |
| SMILES | [Ni]12(O/C(=N\c3c(CC)cccc3CC)CN3C=2N(C=C3)Cc2ccccc2)N(C(=O)CN2C=1N(C=C2)Cc1ccccc1)c1c(CC)cccc1CC.CC#N.CC#N.O.O |
| Title of publication | Rare [(NHC)2Ni-OH]-Type Terminal Nickel Hydroxo and [(NHC)2Ni]-Type Complexes ofN/O-Functionalized N-Heterocyclic Carbenes as Precatalysts for Highly Desirable Base-Free Michael Reactions in Air at Ambient Temperature |
| Authors of publication | Samantaray, Manoja K.; Shaikh, Mobin M.; Ghosh, Prasenjit |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 7 |
| Pages of publication | 2267 |
| a | 11.7448 ± 0.0004 Å |
| b | 19.8621 ± 0.0004 Å |
| c | 20.7451 ± 0.0005 Å |
| α | 85.025 ± 0.002° |
| β | 78.82 ± 0.002° |
| γ | 81.708 ± 0.002° |
| Cell volume | 4689.3 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1085 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.2293 |
| Weighted residual factors for all reflections included in the refinement | 0.2476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178579 (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 4/06/89. |
4068973.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068973.cif |
| 40070 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068971, 4068972, 4068973, 4068974 via cif-deposit CGI script. |
4068973.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.