Information card for entry 4087722

Structure parameters

• Common name: [Ni(FcPPB)]
• Chemical name: brad42
• Formula: C48.9 H46.6 B Fe Ni P2
• Calculated formula: C44 H41 B Fe Ni P2
• SMILES: [Ni]1234[P]([c]56[cH]7[Fe]89%10%11%12%135([cH]6[cH]%11[cH]7%13)[cH]5[c]%12([P]1(c1ccccc1)c1ccccc1)[cH]8[cH]%10[cH]95)(c1ccccc1[B]2(c1ccccc1)[c]14[cH]3cccc1)C(C)(C)C
• 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: 10.051 ± 0.003 Å
• b: 19.984 ± 0.005 Å
• c: 19.267 ± 0.005 Å
• α: 90°
• β: 99.26 ± 0.005°
• γ: 90°
• Cell volume: 3819.5 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No