Information card for entry 4135246

Structure parameters

• Formula: C27 H47 B N7 O P W
• Calculated formula: C27 H47 B N7 O P W
• SMILES: [W]123([P](CCCC)(CCCC)CCCC)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1=[CH]3CCCC1
• 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: 11.9475 ± 0.0005 Å
• b: 15.6261 ± 0.0006 Å
• c: 16.6514 ± 0.0008 Å
• α: 90°
• β: 94.128 ± 0.001°
• γ: 90°
• Cell volume: 3100.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.042
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No