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Information card for entry 4110160
Preview
| Coordinates | 4110160.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H48 N4 Ni2 O3 |
|---|---|
| Calculated formula | C44 H48 N4 Ni2 O3 |
| SMILES | [Ni]123([Ni]4(=C5N(c6c(cc(cc6C)C)C)C=CN5c5c(C)cc(cc5C)C)(OC24O1)C3=O)=C1N(c2c(C)cc(cc2C)C)C=CN1c1c(C)cc(cc1C)C |
| Title of publication | Generation of a Doubly Bridging CO2 Ligand and Deoxygenation of CO2 by an (NHC)Ni(0) Complex |
| Authors of publication | Chang Hoon Lee; David S. Laitar; Peter Mueller; Joseph P. Sadighi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 13802 - 13803 |
| a | 28.1093 ± 0.0017 Å |
| b | 17.2503 ± 0.0011 Å |
| c | 20.5848 ± 0.0012 Å |
| α | 90° |
| β | 124.607 ± 0.001° |
| γ | 90° |
| Cell volume | 8215.4 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0638 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| 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 |
|---|---|---|---|
| 178872 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/01. |
4110160.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110160.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110160.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110160.cif |
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Users of the data should acknowledge the original authors of the
structural data.