Information card for entry 4113401

Structure parameters

• Formula: C54 H74 Cl2 N4 Ni2 O2
• Calculated formula: C54 H74 Cl2 N4 Ni2 O2
• Title of publication: Unusual Reactivity of Molecular Oxygen with π-Allylnickel(N-heterocyclic carbene) Chloride Complexes
• Authors of publication: Benjamin R. Dible; Matthew S. Sigman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 872 - 873
• a: 12.3078 ± 0.0002 Å
• b: 16.8989 ± 0.0002 Å
• c: 14.1714 ± 0.0002 Å
• α: 90°
• β: 112.976 ± 0.0006°
• γ: 90°
• Cell volume: 2713.65 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No