Information card for entry 1572066

Structure parameters

• Formula: C39 H47 Cl3 Fe N2 O4
• Calculated formula: C39 H47 Cl3 Fe N2 O4
• SMILES: [Fe]1234([C]5(=O)[C]1(=[C]2(N1CCCCC1)[C]3(=[C]45c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)N1CCCCC1)(C#[O])(C#[O])C#[O].ClC(Cl)Cl
• 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: 12.3708 ± 0.0003 Å
• b: 12.4378 ± 0.0002 Å
• c: 13.3652 ± 0.0003 Å
• α: 99.388 ± 0.002°
• β: 97.45 ± 0.002°
• γ: 109.19 ± 0.002°
• Cell volume: 1878.73 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No