Information card for entry 1572061

Structure parameters

• Formula: C30 H30 Fe N2 O4
• Calculated formula: C30 H30 Fe N2 O4
• SMILES: [Fe]1234([C]5(=O)[C]1(N1CCCCC1)=[C]2(N1CCCCC1)[C]3(=[C]45c1ccccc1)c1ccccc1)(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: 9.5244 ± 0.0005 Å
• b: 27.728 ± 0.001 Å
• c: 10.4699 ± 0.0005 Å
• α: 90°
• β: 114.029 ± 0.007°
• γ: 90°
• Cell volume: 2525.4 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No