Information card for entry 4088826

Structure parameters

• Formula: C43 H44 Fe N2 O4
• Calculated formula: C43 H44 Fe N2 O4
• SMILES: [Fe](c1n(c2c(cccc2C(C)C)C(C)C)c([n+](c2c(cccc2C(C)C)C(C)C)c1c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: A Highly Efficient Base-Metal Catalyst: Chemoselective Reduction of Imines to Amines Using An Abnormal-NHC‒Fe(0) Complex
• Authors of publication: Bhunia, Mrinal; Hota, Pradip Kumar; Vijaykumar, Gonela; Adhikari, Debashis; Mandal, Swadhin K.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2930
• a: 10.1393 ± 0.0008 Å
• b: 10.7878 ± 0.001 Å
• c: 18.1314 ± 0.0015 Å
• α: 77.341 ± 0.008°
• β: 80.516 ± 0.007°
• γ: 79.342 ± 0.007°
• Cell volume: 1885.6 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0823
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No