Information card for entry 4119611

Structure parameters

• Common name: [Ni(7PPh2NPhCl)2](BF4)2
• Formula: C48 H50 B2 Cl2 F8 N4 Ni P4
• Calculated formula: C48 H50 B2 Cl2 F8 N4 Ni P4
• SMILES: [B](F)(F)(F)[F-].C1N(c2ccc(cc2)Cl)C[P@]2([Ni]3([P@@]4(CC[P@]3(CN(C4)c3ccc(cc3)Cl)c3ccccc3)c3ccccc3)[P@@]1(CC2)c1ccccc1)c1ccccc1.C(#N)C.[B](F)(F)(F)[F-].C(#N)C
• Title of publication: High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine
• Authors of publication: Michael P. Stewart; Ming-Hsun Ho; Stefan Wiese; Mary Lou Lindstrom; Colleen E. Thogerson; Simone Raugei; R. Morris Bullock; Monte L. Helm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6033 - 6046
• a: 10.3125 ± 0.0003 Å
• b: 10.7683 ± 0.0003 Å
• c: 13.0776 ± 0.0006 Å
• α: 105.536 ± 0.002°
• β: 91.338 ± 0.002°
• γ: 117.297 ± 0.002°
• Cell volume: 1225.11 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No