Information card for entry 4127992

Structure parameters

• Formula: C35.75 H45 Cl Mo O2 P2
• Calculated formula: C35.75 H49 Cl Mo O2 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: 12.469 ± 0.006 Å
• b: 12.592 ± 0.005 Å
• c: 23.363 ± 0.011 Å
• α: 91.78 ± 0.03°
• β: 104.66 ± 0.02°
• γ: 102.92 ± 0.03°
• Cell volume: 3444 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No