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Information card for entry 4068971
Preview
Coordinates | 4068971.cif |
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Original paper (by DOI) | HTML |
Formula | C40 H61 N6 Ni O7 |
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Calculated formula | C40 H60 N6 Ni O7 |
SMILES | [Ni]1(=C2N(C=CN2CC(=O)Nc2c(C(C)C)cccc2C(C)C)C(C)C)(O)N(C(=O)CN2C=1N(C=C2)C(C)C)c1c(C(C)C)cccc1C(C)C.O.O.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 | 10.4293 ± 0.0003 Å |
b | 21.3739 ± 0.0006 Å |
c | 19.8728 ± 0.0007 Å |
α | 90° |
β | 95.661 ± 0.003° |
γ | 90° |
Cell volume | 4408.3 ± 0.2 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1014 |
Residual factor for significantly intense reflections | 0.0637 |
Weighted residual factors for significantly intense reflections | 0.1826 |
Weighted residual factors for all reflections included in the refinement | 0.1944 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
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. |
4068971.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068971.cif |
40070 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068971, 4068972, 4068973, 4068974 via cif-deposit CGI script. |
4068971.cif |
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Users of the data should acknowledge the original authors of the
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