Information card for entry 1572060

Structure parameters

• Formula: C27 H30 N2 O
• Calculated formula: C27 H30 N2 O
• SMILES: O=C1C(=C(N2CCCCC2)C(=C1c1ccccc1)c1ccccc1)N1CCCCC1
• 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: 19.5712 ± 0.0006 Å
• b: 5.9154 ± 0.0001 Å
• c: 20.8266 ± 0.0006 Å
• α: 90°
• β: 115.442 ± 0.004°
• γ: 90°
• Cell volume: 2177.3 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No