Information card for entry 4103049

Structure parameters

• Formula: C57.5 H62 N2 O2 Zn2
• Calculated formula: C57.5 H62 N2 O2 Zn2
• Title of publication: NMR-Spectroscopic and Solid-State Investigations of Cometal-Free Asymmetric Conjugate Addition: A Dinuclear Paracyclophaneimine Zinc Methyl Complex
• Authors of publication: Sefer Ay; R. E. Ziegert; H. Zhang; Martin Nieger; Kari Rissanen; K. Fink; A. Kubas; Ruth M. Gschwind; Stefan Bräse
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12899 - 12905
• a: 13.2807 ± 0.0004 Å
• b: 13.2807 ± 0.0004 Å
• c: 52.5695 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8029.8 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No