Information card for entry 4513980

Structure parameters

• Formula: C52 H63 Cu D6 Fe N2 O3
• Calculated formula: C52 H62 Cu D6 Fe N2 O3
• Title of publication: Cooperative Iron‒Oxygen‒Copper Catalysis in the Reduction of Benzaldehyde under Water-Gas Shift Reaction Conditions
• Authors of publication: Chakraborty, Arundhoti; Kinney, R. Garrison; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 7855
• a: 11.9549 ± 0.0002 Å
• b: 10.1772 ± 0.0002 Å
• c: 40.3744 ± 0.0006 Å
• α: 90°
• β: 95.356 ± 0.001°
• γ: 90°
• Cell volume: 4890.8 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No