Information card for entry 4083076

Structure parameters

• Formula: C68 H78 B2 N4 Ni P2
• Calculated formula: C68 H78 B2 N4 Ni P2
• SMILES: [Ni]12([P](CCN3C=1N(C)C=C3)(CC)CC)[P](CCN1C=2N(C)C=C1)(CC)CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Effects of Phosphine‒Carbene Substitutions on the Electrochemical and Thermodynamic Properties of Nickel Complexes
• Authors of publication: Galan, Brandon R.; Wiedner, Eric S.; Helm, Monte L.; Linehan, John C.; Appel, Aaron M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 9
• Pages of publication: 2287
• a: 17.8561 ± 0.0014 Å
• b: 36.193 ± 0.003 Å
• c: 17.9445 ± 0.0015 Å
• α: 90°
• β: 90.038 ± 0.004°
• γ: 90°
• Cell volume: 11596.9 ± 1.6 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No