Information card for entry 4089104

Structure parameters

• Formula: C24 H31 Fe N O4
• Calculated formula: C24 H31 Fe N O4
• SMILES: [Fe](=C1N(C(C)(CC1(C)C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Cyclic (Alkyl)amino Carbene Based Iron Catalyst for Regioselective Dimerization of Terminal Arylalkynes
• Authors of publication: Bhunia, Mrinal; Sahoo, Sumeet R.; Vijaykumar, Gonela; Adhikari, Debashis; Mandal, Swadhin K.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 21
• Pages of publication: 3775
• a: 15.7767 ± 0.0005 Å
• b: 9.8101 ± 0.0002 Å
• c: 16.6158 ± 0.0005 Å
• α: 90°
• β: 116.756 ± 0.004°
• γ: 90°
• Cell volume: 2296.3 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No