Information card for entry 4068174

Structure parameters

• Formula: C42 H54 F6 N6 Ni O6 P4 S2
• Calculated formula: C42 H54 F6 N6 Ni O6 P4 S2
• SMILES: FC(F)(F)S(=O)(=O)[O-].N#CC.[Ni]12([P]3(C)CN(C[P]1(C)CN(C3)c1ccccc1)c1ccccc1)[P]1(C)CN(C[P]2(C)CN(C1)c1ccccc1)c1ccccc1.FC(F)(F)S(=O)(=O)[O-].N#CC
• Title of publication: Versatile Synthesis of PR2NR′2Ligands for Molecular Electrocatalysts with Pendant Bases in the Second Coordination Sphere
• Authors of publication: Doud, Michael D.; Grice, Kyle A.; Lilio, Alyssia M.; Seu, Candace S.; Kubiak, Clifford P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 779
• a: 9.599 ± 0.004 Å
• b: 19.149 ± 0.009 Å
• c: 26.346 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4843 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No