Information card for entry 1520075

Structure parameters

• Common name: wb06nov14
• Chemical name: CO2-1a
• Formula: C23 H49 Fe N O3 P2
• Calculated formula: C23 H49 Fe N O3 P2
• SMILES: CC(C)[P]1(C(C)C)CC[N]23CC[P](C(C)C)(C(C)C)[FeH]13(C#[O])OC2=O.CCCCC
• 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: 15.4197 ± 0.0008 Å
• b: 12.0975 ± 0.0006 Å
• c: 16.0962 ± 0.0008 Å
• α: 90°
• β: 114.498 ± 0.001°
• γ: 90°
• Cell volume: 2732.3 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No