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Information card for entry 4106561
Preview
| Coordinates | 4106561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Ni(PCy2NPh2)(ACN)2](BF4)2*ACN |
|---|---|
| Chemical name | [Ni(PCy2NPh2)2(ACN)2](BF4)2*ACN |
| Formula | C34 H49 B2 F8 N5 Ni P2 |
| Calculated formula | C34 H49 B2 F8 N5 Ni P2 |
| 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 | 9.481 ± 0.003 Å |
| b | 12.34 ± 0.004 Å |
| c | 17.657 ± 0.005 Å |
| α | 101.202 ± 0.004° |
| β | 102.372 ± 0.004° |
| γ | 102.077 ± 0.004° |
| Cell volume | 1910.3 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
4106561.cif |
| 178811 | 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. |
4106561.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106561.cif |
| 53363 | 2012-04-19 | cif/ Adding structures of 4106561 via cif-deposit CGI script. |
4106561.cif |
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Users of the data should acknowledge the original authors of the
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