Information card for entry 1572068

Structure parameters

• Formula: C34 H38 Fe N2 O4
• Calculated formula: C34 H38 Fe N2 O4
• SMILES: [Fe]1234([C]5([C]1(=O)[C]4(N1CCCCC1)=[C]2(N1CCCCC1)[C]3=5c1c(ccc(c1)C)C)c1cc(C)ccc1C)(C#[O])(C#[O])C#[O]
• Title of publication: 2,3-Diamino-4,5-diarylcyclopentadienone iron carbonyl complexes as catalysts for reductive amination reactions
• Authors of publication: Körner, Lukas; Bockfeld, Dirk; Bannenberg, Thomas; Tamm, Matthias
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4522 - 4532
• a: 9.9427 ± 0.0002 Å
• b: 10.8687 ± 0.0002 Å
• c: 16.2473 ± 0.0003 Å
• α: 105.165 ± 0.001°
• β: 92.602 ± 0.001°
• γ: 114.222 ± 0.002°
• Cell volume: 1521.98 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No