Information card for entry 4135245

Structure parameters

• Formula: C29 H41 B F6 N7 O P W
• Calculated formula: C29 H41 B F6 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: 11.465 ± 0.002 Å
• b: 11.7033 ± 0.0018 Å
• c: 13.76 ± 0.002 Å
• α: 66.976 ± 0.004°
• β: 89.73 ± 0.004°
• γ: 88.613 ± 0.004°
• Cell volume: 1698.7 ± 0.5 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: 0.1363
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No