Information card for entry 4119609

Structure parameters

• Common name: [Ni(7PPh2NPhMe)2](BF4)2
• Formula: C50 H56 B2 F8 N4 Ni P4
• Calculated formula: C50 H56 B2 F8 N4 Ni P4
• SMILES: [B](F)(F)(F)[F-].C1N(C[P@]2([Ni]3([P@@]1(CC2)c1ccccc1)[P@@]1(c2ccccc2)CN(C[P@@]3(CC1)c1ccccc1)c1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C.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: 9.527 ± 0.0003 Å
• b: 10.7718 ± 0.0003 Å
• c: 12.1475 ± 0.0003 Å
• α: 93.072 ± 0.002°
• β: 93.847 ± 0.001°
• γ: 104.034 ± 0.001°
• Cell volume: 1203.53 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No