Information card for entry 4087724

Structure parameters

• 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 ų
• 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