Information card for entry 4121896

Structure parameters

• Formula: C55 H119 Br6 Fe3 N3 O4 P6
• Calculated formula: C55 H119 Br6 Fe3 N3 O4 P6
• Title of publication: Iron-Based Catalysts for the Hydrogenation of Esters to Alcohols.
• Authors of publication: Chakraborty, Sumit; Dai, Huiguang; Bhattacharya, Papri; Fairweather, Neil T.; Gibson, Michael S.; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 22
• Pages of publication: 7869
• a: 12.004 ± 0.002 Å
• b: 17.666 ± 0.003 Å
• c: 18.152 ± 0.003 Å
• α: 94.322 ± 0.003°
• β: 100.559 ± 0.003°
• γ: 104.961 ± 0.003°
• Cell volume: 3625.3 ± 1.1 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: 0.0586
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No