Information card for entry 4083075

Structure parameters

• Formula: C84 H78 B2 N4 Ni P2
• Calculated formula: C84 H78 B2 N4 Ni P2
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)CCN3C=1N(C=C3)C)[P](c1ccccc1)(c1ccccc1)CCN1C=2N(C=C1)C.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: 24.5248 ± 0.0007 Å
• b: 14.365 ± 0.0004 Å
• c: 20.1176 ± 0.0006 Å
• α: 90°
• β: 106.611 ± 0.002°
• γ: 90°
• Cell volume: 6791.6 ± 0.3 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140.15 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: 0.092
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No