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Information card for entry 4131048
Preview
| Coordinates | 4131048.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 'This is a disordered structure with high R-factor' 'due to an imposed 2-fold symmetry along Fe-Ni line' |
|---|---|
| Formula | C46 H42 Fe Ni O P2 |
| Calculated formula | C46 H42 Fe Ni O P2 |
| Title of publication | Synergy between Experimental and Computational Chemistry Reveals the Mechanism of Decomposition of Nickel-Ketene Complexes. |
| Authors of publication | Staudaher, Nicholas D.; Arif, Atta M.; Louie, Janis |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 42 |
| Pages of publication | 14083 - 14091 |
| a | 12.9031 ± 0.0005 Å |
| b | 23.5457 ± 0.0009 Å |
| c | 14.1418 ± 0.0004 Å |
| α | 90° |
| β | 99.891 ± 0.002° |
| γ | 90° |
| Cell volume | 4232.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.085 |
| Weighted residual factors for significantly intense reflections | 0.2244 |
| Weighted residual factors for all reflections included in the refinement | 0.235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241356 (current) | 2019-11-25 | cif/ Adding structures of 4131048 via cif-deposit CGI script. |
4131048.cif |
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