Information card for entry 1520072

Structure parameters

• Chemical name: 4a1
• Formula: C18 H41 Fe N O P2
• Calculated formula: C18 H41 Fe N O P2
• SMILES: [FeH2]12([P](CC[N]2(CC[P]1(C(C)C)C(C)C)C)(C(C)C)C(C)C)C#[O]
• Title of publication: Iron catalyzed CO2hydrogenation to formate enhanced by Lewis acid co-catalysts
• Authors of publication: Zhang, Yuanyuan; MacIntosh, Alex D.; Wong, Janice L.; Bielinski, Elizabeth A.; Williard, Paul G.; Mercado, Brandon Q.; Hazari, Nilay; Bernskoetter, Wesley H.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4291
• a: 8.0283 ± 0.0008 Å
• b: 12.8902 ± 0.0012 Å
• c: 21.842 ± 0.002 Å
• α: 90°
• β: 98.351 ± 0.007°
• γ: 90°
• Cell volume: 2236.4 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No