Information card for entry 1520070

Structure parameters

• Common name: wb13aug14
• Chemical name: (iPrPNMeP)Fe(H)BH4
• Formula: C17 H44 B Fe N P2
• Calculated formula: C17 H44 B Fe N P2
• SMILES: [FeH]123([P](CC[N]2(C)CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[H][BH2][H]3
• 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: 31.925 ± 0.003 Å
• b: 7.968 ± 0.0008 Å
• c: 21.06 ± 0.002 Å
• α: 90°
• β: 121.335 ± 0.003°
• γ: 90°
• Cell volume: 4575.8 ± 0.8 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No