Information card for entry 4513862

Structure parameters

• Formula: C21 H39 Fe N3 O3 P2
• Calculated formula: C21 H39 Fe N3 O3 P2
• SMILES: [FeH]12([P](N(c3[n]2c(N([P]1(C(C)C)C(C)C)C)ccc3)C)(C(C)C)C(C)C)(OC=O)C#[O]
• Title of publication: Efficient and Mild Carbon Dioxide Hydrogenation to Formate Catalyzed by Fe(II) Hydrido Carbonyl Complexes Bearing 2,6-(Diaminopyridyl)diphosphine Pincer Ligands
• Authors of publication: Bertini, Federica; Gorgas, Nikolaus; Stöger, Berthold; Peruzzini, Maurizio; Veiros, Luis F.; Kirchner, Karl; Gonsalvi, Luca
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 2889
• a: 15.1403 ± 0.0015 Å
• b: 23.6 ± 0.003 Å
• c: 14.0883 ± 0.0016 Å
• α: 90°
• β: 96.634 ± 0.003°
• γ: 90°
• Cell volume: 5000.2 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for significantly intense reflections: 1.39
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No