Information card for entry 1520069

Structure parameters

• Common name: wb11aug14
• Chemical name: : (iPrPNMeP)FeCl2
• Formula: C17 H39 Cl2 Fe N P2
• Calculated formula: C17 H39 Cl2 Fe N P2
• SMILES: [Fe]12(Cl)(Cl)[P](CC[N]2(C)CC[P]1(C(C)C)C(C)C)(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: 10.9222 ± 0.0005 Å
• b: 11.7618 ± 0.0005 Å
• c: 17.7375 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2278.64 ± 0.18 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No