Information card for entry 4127993

Structure parameters

• Formula: C35.5 H42 Mo O P2
• Calculated formula: C35.5 H46 Mo O P2
• Title of publication: CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of Proton, Hydride, and CO Releases Ethenone.
• Authors of publication: Buss, Joshua A.; Bailey, Gwendolyn A.; Oppenheim, Julius; VanderVelde, David G.; Goddard, 3rd, William A; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 39
• Pages of publication: 15664 - 15674
• a: 23.82 ± 0.02 Å
• b: 21.933 ± 0.009 Å
• c: 13.402 ± 0.005 Å
• α: 90°
• β: 116.5 ± 0.02°
• γ: 90°
• Cell volume: 6266 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No