Information card for entry 4112942

Structure parameters

• Formula: C20 H43 N O4
• Calculated formula: C20 H43 N O4
• Title of publication: Mechanistic Characterization of Aerobic Alcohol Oxidation Catalyzed by Pd(OAc)2/Pyridine Including Identification of the Catalyst Resting State and the Origin of Nonlinear [Catalyst] Dependence
• Authors of publication: Bradley A. Steinhoff; Ilia A. Guzei; Shannon S. Stahl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 11268 - 11278
• a: 9.4445 ± 0.0016 Å
• b: 9.4856 ± 0.0016 Å
• c: 12.352 ± 0.002 Å
• α: 86.959 ± 0.003°
• β: 85.645 ± 0.003°
• γ: 89.977 ± 0.003°
• Cell volume: 1101.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No