Information card for entry 4515639

Structure parameters

• Formula: C47 H60 Mo N5 O
• Calculated formula: C47 H60 Mo N5 O
• SMILES: CC1=[N](c2c(cccc2C(C)C)C(C)C)[Mo]23([n]4c1cccc4C(=[N]2c1c(cccc1C(C)C)C(C)C)C)([n]1ccccc1)c1cccc[n]31.C1CCCO1
• Title of publication: Pyridine(diimine) Molybdenum-Catalyzed Hydrogenation of Arenes and Hindered Olefins: Insights into Precatalyst Activation and Deactivation Pathways
• Authors of publication: Joannou, Matthew V.; Bezdek, Máté J.; Chirik, Paul J.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 5276
• a: 32.0833 ± 0.0007 Å
• b: 33.7453 ± 0.0007 Å
• c: 17.8428 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19317.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No