Information card for entry 1520071

Structure parameters

• Common name: wb10dec14
• Chemical name: 3a
• Formula: C18 H44 B Fe N O P2
• Calculated formula: C18 H44 B Fe N O P2
• SMILES: [BH3][H][FeH]12(C#[O])[N](CC[P]1(C(C)C)C(C)C)(CC[P]2(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: 8.4128 ± 0.0006 Å
• b: 31.269 ± 0.002 Å
• c: 9.8709 ± 0.0009 Å
• α: 90°
• β: 114.779 ± 0.002°
• γ: 90°
• Cell volume: 2357.6 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0309
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No