Information card for entry 4088628

Structure parameters

• Formula: C22 H45 Fe N O2 P2
• Calculated formula: C22 H45 Fe N O2 P2
• SMILES: [Fe]12([P](C(C)(C)C)(C(C)(C)C)CC[NH]2CC[P]1(C(C)(C)C)C(C)(C)C)(C#[O])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: 11.892 ± 0.005 Å
• b: 14.039 ± 0.005 Å
• c: 15.03 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2509.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No