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Information card for entry 4068974
Preview
| Coordinates | 4068974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H43 N7 Ni O2 |
|---|---|
| Calculated formula | C42 H43 N7 Ni O2 |
| SMILES | [Ni]12(OC(=N\c3c(C)cccc3C)/CN3C=2N(C=C3)Cc2ccccc2)N(C(=O)CN2C=1N(C=C2)Cc1ccccc1)c1c(C)cccc1C.CC#N |
| 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 | 10.6399 ± 0.0002 Å |
| b | 25.3622 ± 0.0008 Å |
| c | 13.8146 ± 0.0004 Å |
| α | 90° |
| β | 92.123 ± 0.002° |
| γ | 90° |
| Cell volume | 3725.33 ± 0.17 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| 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. |
4068974.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068974.cif |
| 40070 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068971, 4068972, 4068973, 4068974 via cif-deposit CGI script. |
4068974.cif |
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Users of the data should acknowledge the original authors of the
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