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Information card for entry 4511782
Preview
| Coordinates | 4511782.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Ni(dcpe)2CH3CN2 |
|---|---|
| Formula | C32 H57 B2 F8 N3 Ni P2 |
| Calculated formula | C32 H57 B2 F8 N3 Ni P2 |
| SMILES | [Ni]1([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC |
| Title of publication | Catalytic Oxidation of Alcohol via Nickel Phosphine Complexes with Pendant Amines |
| Authors of publication | Weiss, Charles J.; Das, Parthapratim; Miller, Deanna L.; Helm, Monte L.; Appel, Aaron M. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 9 |
| Pages of publication | 2951 |
| a | 12.2559 ± 0.0007 Å |
| b | 15.9677 ± 0.0009 Å |
| c | 19.9262 ± 0.001 Å |
| α | 90° |
| β | 102.37 ± 0.002° |
| γ | 90° |
| Cell volume | 3809 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511782.cif |
| 179664 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17. |
4511782.cif |
| 126818 | 2014-11-11 | cif/ Updating files of 4511782, 4511783, 4511784 Original log message: Adding full bibliography for 4511782--4511784.cif. |
4511782.cif |
| 122344 | 2014-08-22 | cif/ Adding structures of 4511782 via cif-deposit CGI script. |
4511782.cif |
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