Information card for entry 4133092

Structure parameters

• Formula: C81 H58 B F24 Mo N3 P2
• Calculated formula: C81 H58 B 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: 19.2322 ± 0.0004 Å
• b: 17.1195 ± 0.0004 Å
• c: 23.0976 ± 0.0005 Å
• α: 90°
• β: 100.715 ± 0.001°
• γ: 90°
• Cell volume: 7472.2 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No