Information card for entry 4515638

Structure parameters

• Formula: C37 H47 Mo N3 O
• Calculated formula: C37 H47 Mo N3 O
• SMILES: CC1c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Mo]4(C=CC=CO4)([N]=1c1c(cccc1C(C)C)C(C)C)[n]23
• 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: 15.8128 ± 0.0008 Å
• b: 13.0267 ± 0.0007 Å
• c: 16.0929 ± 0.0008 Å
• α: 90°
• β: 98.231 ± 0.001°
• γ: 90°
• Cell volume: 3280.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0238
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No