Information card for entry 4121898

Structure parameters

• Formula: C17 H38 Br Fe N O P2
• Calculated formula: C17 H38 Br Fe N O P2
• SMILES: [FeH]12(Br)([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)C#[O]
• 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: 8.0654 ± 0.0001 Å
• b: 13.8223 ± 0.0002 Å
• c: 19.6272 ± 0.0003 Å
• α: 90°
• β: 92.051 ± 0.001°
• γ: 90°
• Cell volume: 2186.69 ± 0.05 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: 0.0308
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No