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Information card for entry 4087724
Preview
| Coordinates | 4087724.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Ni2(N2)(FcPPP)2] |
|---|---|
| Chemical name | brad74 |
| Formula | C100 H102 Fe2 N2 Ni2 P6 |
| Calculated formula | C100 H102 Fe2 N2 Ni2 P6 |
| SMILES | [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)[P@]1(C(C)(C)C)c3c([P](c4ccccc4)(c4ccccc4)[Ni]1([N]#[N][Ni]14[P]([c]56[cH]7[cH]8[cH]9[cH]5[Fe]5%10%11%126789[c]6([cH]%12[cH]%11[cH]%10[cH]56)[P@]1(C(C)(C)C)c1c([P]4(c4ccccc4)c4ccccc4)cccc1)(c1ccccc1)c1ccccc1)[P]2(c1ccccc1)c1ccccc1)cccc3.CCCCCC.c1ccccc1.[c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)[P@@]1(C(C)(C)C)c3c([P](c4ccccc4)(c4ccccc4)[Ni]1([N]#[N][Ni]14[P]([c]56[cH]7[cH]8[cH]9[cH]5[Fe]5%10%11%126789[c]6([cH]%12[cH]%11[cH]%10[cH]56)[P@@]1(C(C)(C)C)c1c([P]4(c4ccccc4)c4ccccc4)cccc1)(c1ccccc1)c1ccccc1)[P]2(c1ccccc1)c1ccccc1)cccc3.CCCCCC.c1ccccc1 |
| Title of publication | Nickel and Palladium Complexes of Ferrocene-Backbone Bisphosphine-Borane and Trisphosphine Ligands |
| Authors of publication | Cowie, Bradley E.; Emslie, David J. H. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 16 |
| Pages of publication | 4093 |
| a | 14.7004 ± 0.0016 Å |
| b | 21.599 ± 0.002 Å |
| c | 26.75 ± 0.003 Å |
| α | 90° |
| β | 91.956 ± 0.002° |
| γ | 90° |
| Cell volume | 8488.5 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0477 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 236944 (current) | 2019-11-24 | cif/ Adding structures of 4087722, 4087723, 4087724, 4087725 via cif-deposit CGI script. |
4087724.cif |
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Users of the data should acknowledge the original authors of the
structural data.