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Information card for entry 4107090
Preview
| Coordinates | 4107090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H36 N8 Ni2 |
|---|---|
| Calculated formula | C34 H36 N8 Ni2 |
| SMILES | c1cccc2C=[N]3[C@H]4C([C@H]5N6[C@H]7c8[n](cccc8)[Ni]36([n]12)[Ni]123[n]6ccccc6C=[N]1[C@H]7C([C@H]5N2[C@H]4c1[n]3cccc1)(C)C)(C)C.c1cccc2C=[N]3[C@@H]4C([C@@H]5N6[C@@H]7c8[n](cccc8)[Ni]36([n]12)[Ni]123[n]6ccccc6C=[N]1[C@@H]7C([C@@H]5N2[C@@H]4c1[n]3cccc1)(C)C)(C)C |
| Title of publication | Carbon-Carbon Bond Formation from Azaallyl and Imine Couplings about Metal-Metal Bonds |
| Authors of publication | Elliott B. Hulley; Peter T. Wolczanski; Emil B. Lobkovsky |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 18058 - 18061 |
| a | 15.4762 ± 0.0009 Å |
| b | 15.4762 ± 0.0009 Å |
| c | 23.6634 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5667.7 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 110 |
| Hermann-Mauguin space group symbol | I 41 c d |
| Hall space group symbol | I 4bw -2c |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4107090.cif |
| 178816 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/70. |
4107090.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4107090.cif |
| 54741 | 2012-04-29 | cif/ Adding structures of 4107090 via cif-deposit CGI script. |
4107090.cif |
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