Information card for entry 4133090

Structure parameters

• Formula: C79 H53 B Cl F24 Mo N3 P2
• Calculated formula: C79 H53 B Cl F24 Mo N3 P2
• Title of publication: Proton-Coupled Electron Transfer to a Molybdenum Ethylene Complex Yields a β-Agostic Ethyl: Structure, Dynamics and Mechanism.
• Authors of publication: Bezdek, Máté J; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13817 - 13826
• a: 13.0018 ± 0.0005 Å
• b: 18.0812 ± 0.0007 Å
• c: 18.4092 ± 0.0007 Å
• α: 100.535 ± 0.001°
• β: 105.668 ± 0.002°
• γ: 105.893 ± 0.002°
• Cell volume: 3850.5 ± 0.3 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: 0.0448
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No