Information card for entry 4517322

Structure parameters

• Chemical name: 1,4-bis(morpholinopropyl)-5,7-diphenyl-1,2,3,4-tetrahyro-6H-cyclopenta[b] pyrazin-6-one iron tricarbonyl
• Formula: C36 H42 Fe N4 O6
• Calculated formula: C36 H42 Fe N4 O6
• SMILES: C1OCCN(CCCN2[C]34[C]5([Fe]673([C](=O)([C]=56c3ccccc3)[C]=47c3ccccc3)(C#[O])(C#[O])C#[O])N(CCCN3CCOCC3)CC2)C1
• Title of publication: Hydrogenation of CO2, Hydrogenocarbonate, and Carbonate to Formate in Water using Phosphine Free Bifunctional Iron Complexes
• Authors of publication: Coufourier, Sébastien; Gaignard Gaillard, Quentin; Lohier, Jean-François; Poater, Albert; Gaillard, Sylvain; Renaud, Jean-Luc
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 2108 - 2116
• a: 12.5702 ± 0.0005 Å
• b: 16.2085 ± 0.0007 Å
• c: 33.5599 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6837.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No