Information card for entry 7134741

Structure parameters

• Chemical name: [Cp*Ru(DBU)(NCCH3)2][PF6]
• Formula: C27 H47 F6 N4 O P Ru
• Calculated formula: C27 H47 F6 N4 O P Ru
• Title of publication: DBU as base and ligand in phosphine-free ruthenium complexes for hydrogenation of CO₂.
• Authors of publication: Preston, Andrew Z.; Phearman, Alexander S.; Quiroz, Manuel; Flowers, Sarah E.; Devi, Nilakshi; Zall, Christopher M.; Wiedner, Eric S.; Appel, Aaron M.; Linehan, John C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 60
• Pages of publication: 11247 - 11250
• a: 12.1425 ± 0.0007 Å
• b: 10.9767 ± 0.0006 Å
• c: 24.5384 ± 0.0013 Å
• α: 90°
• β: 99.738 ± 0.002°
• γ: 90°
• Cell volume: 3223.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No