Information card for entry 4135242

Structure parameters

• Formula: C21 H37 B Br N7 O P W
• Calculated formula: C21 H37 B Br N7 O 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: 13.8194 ± 0.0013 Å
• b: 15.7357 ± 0.0015 Å
• c: 14.0798 ± 0.0013 Å
• α: 90°
• β: 115.166 ± 0.002°
• γ: 90°
• Cell volume: 2771.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No