Information card for entry 4135243

Structure parameters

• Formula: C28 H45 B N7 O2 P W
• Calculated formula: C28 H45 B N7 O2 P W
• Title of publication: Experiments and Direct Dynamics Simulations that Probe η2-Arene/Aryl-Hydride Equilibria of Tungsten Benzene Complexes.
• Authors of publication: Smith, Jacob A.; Schouten, Anna; Wilde, Justin H.; Westendorff, Karl S.; Dickie, Diane A.; Ess, Daniel H.; Harman, W. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 41.31 ± 0.0019 Å
• b: 41.31 ± 0.0019 Å
• c: 11.032 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16304 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No