Information card for entry 4135247

Structure parameters

• Formula: C69 H110 B2 F6 N14 O7 P2 W2
• Calculated formula: C69 H110 B2 F6 N14 O7 P2 W2
• 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: 13.1384 ± 0.0015 Å
• b: 14.6742 ± 0.0017 Å
• c: 21.777 ± 0.003 Å
• α: 97.443 ± 0.004°
• β: 93.751 ± 0.004°
• γ: 97.774 ± 0.004°
• Cell volume: 4110.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No