Information card for entry 4515640

Structure parameters

• Formula: C41 H65 Mo N3 Si2
• Calculated formula: C41 H65 Mo N3 Si2
• SMILES: [Mo]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(C[Si](C)(C)C)C[Si](C)(C)C
• 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: 11.264 ± 0.0002 Å
• b: 17.5505 ± 0.0002 Å
• c: 23.2268 ± 0.0003 Å
• α: 90°
• β: 115.23 ± 0.001°
• γ: 90°
• Cell volume: 4153.65 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No