Information card for entry 4513979

Structure parameters

• Formula: C51 H71 Cu Fe N2 O3 Si2
• Calculated formula: C51 H71 Cu Fe N2 O3 Si2
• SMILES: [Cu]12([H][Fe]23456([C]7([Si](C)(C)C)[C]6(=O)[C]3(=[C]24[C]5=7CCCC2)[Si](C)(C)C)(C#[O])C1=O)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C
• 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: 10.7287 ± 0.0003 Å
• b: 11.7933 ± 0.0003 Å
• c: 20.5611 ± 0.0006 Å
• α: 100.143 ± 0.001°
• β: 97.14 ± 0.001°
• γ: 93.382 ± 0.001°
• Cell volume: 2532.29 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No