Information card for entry 4110341

Structure parameters

• Common name: [Ni(P(Ph)2N(Ph)2)2(CH3CN)](BF4)2
• Chemical name: 6a
• Formula: C58 H59 B2 F8 N5 Ni P4
• Calculated formula: C58 H59 B2 F8 N5 Ni P4
• SMILES: [Ni]12([P]3(CN(C[P]1(CN(C3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)([P]1(CN(C[P]2(CN(C1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Hydrogen Oxidation and Production Using Nickel-Based Molecular Catalysts with Positioned Proton Relays
• Authors of publication: Aaron D. Wilson; Rachel H. Newell; Michael J. McNevin; James T. Muckerman; M. Rakowski DuBois; Daniel L. DuBois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 358 - 366
• a: 12.9803 ± 0.0005 Å
• b: 18.2873 ± 0.0007 Å
• c: 23.046 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5470.5 ± 0.4 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1763
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No