Information card for entry 4087424

Structure parameters

• Formula: C18 H32 Br Fe N O3 P2
• Calculated formula: C18 H32 Br Fe N O3 P2
• SMILES: Br[FeH]12([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: 16.7127 ± 0.0004 Å
• b: 8.45507 ± 0.00019 Å
• c: 16.637 ± 0.0004 Å
• α: 90°
• β: 102.458 ± 0.002°
• γ: 90°
• Cell volume: 2295.57 ± 0.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No