Information card for entry 4084847

Structure parameters

• Formula: C19 H34 Fe N4 O P2 S
• Calculated formula: C19 H34 Fe N4 O P2 S
• SMILES: [FeH]12([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)(N=C=S)C#[O]
• 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: 11.641 ± 0.003 Å
• b: 15.517 ± 0.003 Å
• c: 26.757 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4833.2 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0331
• Goodness-of-fit parameter for significantly intense reflections: 2.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No