Information card for entry 4119610

Structure parameters

• Common name: [Ni(7PPh2NPhBr1)2](BF4)2
• Formula: C48 H50 B2 Br2 F8 N4 Ni P4
• Calculated formula: C48 H50 B2 Br2 F8 N4 Ni P4
• SMILES: [B](F)(F)(F)[F-].C1C[P@@]2(CN(C[P@@]1(c1ccccc1)[Ni]12[P@]2(CC[P@@]1(CN(C2)c1ccc(cc1)Br)c1ccccc1)c1ccccc1)c1ccc(cc1)Br)c1ccccc1.C(#N)C.[B](F)(F)(F)[F-].CC#N
• 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: 10.0496 ± 0.0006 Å
• b: 10.1294 ± 0.0006 Å
• c: 12.2373 ± 0.0007 Å
• α: 91.34 ± 0.001°
• β: 98.661 ± 0.001°
• γ: 103.359 ± 0.001°
• Cell volume: 1195.99 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No