Information card for entry 1520074

Structure parameters

• Common name: wb12feb15_2
• Chemical name: 5a
• Formula: C19 H41 Fe N O3 P2
• Calculated formula: C19 H41 Fe N O3 P2
• SMILES: C(=O)O[FeH]12(C#[O])[N](CC[P]1(C(C)C)C(C)C)(C)CC[P]2(C(C)C)C(C)C
• 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: 11.736 ± 0.003 Å
• b: 11.736 ± 0.003 Å
• c: 16.678 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2297.1 ± 1.1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.2182
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No