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Information card for entry 4110159
Preview
| Coordinates | 4110159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H72 N4 Ni2 O3 |
|---|---|
| Calculated formula | C56 H72 N4 Ni2 O3 |
| SMILES | [Ni]123([Ni]4(C1=O)(C2(O4)O3)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)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 | 13.154 ± 0.003 Å |
| b | 14.404 ± 0.003 Å |
| c | 27.869 ± 0.005 Å |
| α | 90° |
| β | 92.47 ± 0.003° |
| γ | 90° |
| Cell volume | 5275.4 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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. |
4110159.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110159.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. |
4110159.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 |
4110159.cif |
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Users of the data should acknowledge the original authors of the
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