Information card for entry 4326678

Structure parameters

• Common name: Ni(PBz2NPh2)2
• Formula: C60 H64 N4 Ni P4
• Calculated formula: C60 H64 N4 Ni P4
• SMILES: [Ni]12([P]3(CN(c4ccccc4)C[P]1(Cc1ccccc1)CN(C3)c1ccccc1)Cc1ccccc1)[P]1(CN(C[P]2(CN(c2ccccc2)C1)Cc1ccccc1)c1ccccc1)Cc1ccccc1
• Title of publication: Studies of a Series of [Ni(PR2NPh2)2(CH3CN)]2+ Complexes as Electrocatalysts for H2 Production: Substituent Variation at the Phosphorus Atom of the P2N2 Ligand
• Authors of publication: Uriah J. Kilgore; Michael P. Stewart; Monte L. Helm; William G. Dougherty; W. Scott Kassel; Mary Rakowski DuBois; Daniel L. DuBois; R. Morris Bullock
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10908 - 10918
• a: 10.1225 ± 0.0004 Å
• b: 13.6857 ± 0.0005 Å
• c: 19.1016 ± 0.0006 Å
• α: 73.048 ± 0.002°
• β: 83.1 ± 0.002°
• γ: 87.433 ± 0.002°
• Cell volume: 2512.77 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No