Information card for entry 4110342

Structure parameters

• Common name: [Ni(P(Cy)2N(Bz)2)2](BF4)
• Chemical name: 6b
• Formula: C64 H94 B2 F8 N6 Ni P4
• Calculated formula: C64 H94 B2 F8 N6 Ni P4
• 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: 17.571 ± 0.013 Å
• b: 16.235 ± 0.011 Å
• c: 23.576 ± 0.017 Å
• α: 90°
• β: 99.754 ± 0.015°
• γ: 90°
• Cell volume: 6628 ± 8 ų
• Cell temperature: 157 ± 2 K
• Ambient diffraction temperature: 157 ± 2 K
• Number of distinct elements: 7
• 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: 0.1005
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No