Information card for entry 4084848

Structure parameters

• Formula: C23 H39 B F4 Fe N4 O P2
• Calculated formula: C23 H39 B F4 Fe N4 O P2
• SMILES: c12[n]3[FeH]([P](C(C)C)(N1)C(C)C)(C#[O])([n]1ccccc1)[P](C(C)C)(C(C)C)Nc3ccc2.[B](F)(F)(F)[F-]
• Title of publication: Efficient Hydrogenation of Ketones and Aldehydes Catalyzed by Well-Defined Iron(II) PNP Pincer Complexes: Evidence for an Insertion Mechanism
• Authors of publication: Gorgas, Nikolaus; Stöger, Berthold; Veiros, Luis F.; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6905
• a: 14.2 ± 0.0004 Å
• b: 11.2801 ± 0.0006 Å
• c: 17.5587 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2812.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for significantly intense reflections: 2.3
• Goodness-of-fit parameter for all reflections included in the refinement: 2.16
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No