Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068972
Preview
Coordinates | 4068972.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H63 N7 Ni O4 |
---|---|
Calculated formula | C50 H63 N7 Ni O4 |
SMILES | [Ni]1(O)(N(C(=O)CN2C=1N(C=C2)Cc1ccccc1)c1c(C(C)C)cccc1C(C)C)=C1N(C=CN1CC(=O)Nc1c(C(C)C)cccc1C(C)C)Cc1ccccc1.CC#N.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 | 11.0293 ± 0.001 Å |
b | 23.097 ± 0.003 Å |
c | 18.6779 ± 0.0007 Å |
α | 90° |
β | 95.022 ± 0.004° |
γ | 90° |
Cell volume | 4739.8 ± 0.8 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0554 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0857 |
Weighted residual factors for all reflections included in the refinement | 0.0934 |
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. |
4068972.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068972.cif |
40070 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068971, 4068972, 4068973, 4068974 via cif-deposit CGI script. |
4068972.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.