Information card for entry 4087423

Structure parameters

• Formula: C18 H31 Br2 Fe N O3 P2
• Calculated formula: C18 H31 Br2 Fe N O3 P2
• SMILES: Br[Fe]12(Br)([P](Oc3[n]2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)C#[O]
• Title of publication: Chemoselective Hydrogenation and Transfer Hydrogenation of Aldehydes Catalyzed by Iron(II) PONOP Pincer Complexes
• Authors of publication: Mazza, Simona; Scopelliti, Rosario; Hu, Xile
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1538
• a: 10.4094 ± 0.0016 Å
• b: 14.9612 ± 0.0017 Å
• c: 15.071 ± 0.002 Å
• α: 84.994 ± 0.012°
• β: 89.915 ± 0.015°
• γ: 87.592 ± 0.008°
• Cell volume: 2336.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No