Information card for entry 4084849

Structure parameters

• Formula: C21 H43 B F4 Fe N3 O P3
• Calculated formula: C21 H43 B F4 Fe N3 O P3
• SMILES: [FeH]12([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)([P](C)(C)C)C#[O].[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: 8.5095 ± 0.0002 Å
• b: 20.2457 ± 0.0005 Å
• c: 17.1097 ± 0.0005 Å
• α: 90°
• β: 97.9075 ± 0.0014°
• γ: 90°
• Cell volume: 2919.64 ± 0.13 ų
• Cell temperature: 185 K
• Ambient diffraction temperature: 185 K
• Number of distinct elements: 8
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for significantly intense reflections: 2.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.92
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No