Information card for entry 4065556

Structure parameters

• Common name: (dippe)NiNC-C6H4-Ni(CN)(dippe)
• Formula: C68.5 H116 N4 Ni3 P6
• Calculated formula: C68.5 H116 N4 Ni3 P6
• Title of publication: C−CN Bond Activation of Aromatic Nitriles and Fluxionality of the η2-Arene Intermediates: Experimental and Theoretical Investigations
• Authors of publication: Li, Ting; García, Juventino J.; Brennessel, William W.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2430
• a: 14.82 ± 0.002 Å
• b: 15.643 ± 0.002 Å
• c: 18.3 ± 0.004 Å
• α: 99.453 ± 0.004°
• β: 100.468 ± 0.004°
• γ: 116.199 ± 0.003°
• Cell volume: 3596.7 ± 1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No