Information card for entry 4087828

Structure parameters

• Formula: C54 H50 Fe N2 O3
• Calculated formula: C54 H50 Fe N2 O3
• SMILES: [Fe]123([O]=[C]3([C]2(=[C]1(c1ccccc1)c1ccccc1)c1ccccc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Three-Coordinate Iron(II) Dialkenyl Compound with NHC Ligation: Synthesis, Structure, and Reactivity
• Authors of publication: Liu, Yuesheng; Wang, Lei; Deng, Liang
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4401
• a: 9.9525 ± 0.0009 Å
• b: 14.7619 ± 0.0014 Å
• c: 15.0727 ± 0.0014 Å
• α: 85.76 ± 0.002°
• β: 77.785 ± 0.002°
• γ: 83.179 ± 0.002°
• Cell volume: 2146.3 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.0772
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No