Information card for entry 4088633

Structure parameters

• Formula: C13 H29 Br2 Fe N O P2
• Calculated formula: C13 H29 Br2 Fe N O P2
• SMILES: Br[Fe]12(Br)([P](CC[NH]2CC[P]1(CC)CC)(CC)CC)C#[O]
• Title of publication: Selective Hydrogenation of Amides to Amines and Alcohols Catalyzed by Improved Iron Pincer Complexes
• Authors of publication: Schneck, Felix; Assmann, Maik; Balmer, Markus; Harms, Klaus; Langer, Robert
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1931
• a: 7.816 ± 0.0016 Å
• b: 13.282 ± 0.003 Å
• c: 18.765 ± 0.004 Å
• α: 90°
• β: 100.14 ± 0.03°
• γ: 90°
• Cell volume: 1917.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0266
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No