Information card for entry 4127991

Structure parameters

• Formula: C69 H94 Cl2 Mo2 O2 P4
• Calculated formula: C69 H94 Cl2 Mo2 O2 P4
• 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: 13.1011 ± 0.0008 Å
• b: 13.0037 ± 0.0008 Å
• c: 19.0467 ± 0.0012 Å
• α: 90°
• β: 95.462 ± 0.004°
• γ: 90°
• Cell volume: 3230.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No