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Information card for entry 4106564
Preview
| Coordinates | 4106564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Ni(PPh2NBn2)2(OAc)]BF4 |
|---|---|
| Formula | C66 H77 B F4 N4 Ni O3 P4 |
| Calculated formula | C66 H77 B F4 N4 Ni O3 P4 |
| SMILES | [Ni]12([P]3(CN(C[P]1(CN(C3)Cc1ccccc1)c1ccccc1)Cc1ccccc1)c1ccccc1)([P]1(CN(C[P]2(CN(C1)Cc1ccccc1)c1ccccc1)Cc1ccccc1)c1ccccc1)OC(=O)C.[B](F)(F)(F)[F-].O(CC)CC |
| Title of publication | Electrocatalytic Oxidation of Formate by [Ni(PR2NR'2)2(CH3CN)]2+ Complexes |
| Authors of publication | Brandon R. Galan; Julia Schöffel; John C. Linehan; Candace Seu; Aaron M. Appel; John A. S. Roberts; Monte L. Helm; Uriah J. Kilgore; Jenny Y. Yang; Daniel L. DuBois; Clifford P. Kubiak |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 12767 - 12779 |
| a | 24.0216 ± 0.0011 Å |
| b | 17.6157 ± 0.0008 Å |
| c | 14.6064 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6180.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178811 (current) | 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 4/10/65. |
4106564.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106564.cif |
| 53366 | 2012-04-19 | cif/ Adding structures of 4106564 via cif-deposit CGI script. |
4106564.cif |
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