Information card for entry 4121679

Structure parameters

• Common name: B(prime) in manuscript
• Formula: C40 H56 Cl N O P2 Ru
• Calculated formula: C40 H56 Cl N O P2 Ru
• Title of publication: Alcohol amination with ammonia catalyzed by an acridine-based ruthenium pincer complex: a mechanistic study.
• Authors of publication: Ye, Xuan; Plessow, Philipp N.; Brinks, Marion K.; Schelwies, Mathias; Schaub, Thomas; Rominger, Frank; Paciello, Rocco; Limbach, Michael; Hofmann, Peter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 16
• Pages of publication: 5923 - 5929
• a: 15.6113 ± 0.0018 Å
• b: 13.7775 ± 0.0015 Å
• c: 17.341 ± 0.002 Å
• α: 90°
• β: 91.599 ± 0.002°
• γ: 90°
• Cell volume: 3728.3 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No