Information card for entry 4513853

Structure parameters

• Formula: C20 H38 Br Fe N3 O P2
• Calculated formula: C20 H38 Br Fe N3 O P2
• SMILES: [FeH]12(Br)([P](N(c3[n]2c(N([P]1(C(C)C)C(C)C)C)ccc3)C)(C(C)C)C(C)C)C#[O]
• Title of publication: Highly Efficient and Selective Hydrogenation of Aldehydes: A Well-Defined Fe(II) Catalyst Exhibits Noble-Metal Activity.
• Authors of publication: Gorgas, Nikolaus; Stöger, Berthold; Veiros, Luis F.; Kirchner, Karl
• Journal of publication: ACS catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2664 - 2672
• a: 11.7189 ± 0.001 Å
• b: 12.5863 ± 0.0011 Å
• c: 16.7721 ± 0.0014 Å
• α: 90°
• β: 99.602 ± 0.002°
• γ: 90°
• Cell volume: 2439.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0334
• Goodness-of-fit parameter for significantly intense reflections: 1.23
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No