Information card for entry 4087829

Structure parameters

• Formula: C58 H61 Fe N5
• Calculated formula: C58 H61 Fe N5
• SMILES: [Fe]123(=C4N(C(=C(N4C(C)C)C)C)C(C)C)(C#[N]c4c(cccc4C)C)(C#[N]c4c(cccc4C)C)[C]4(=[C]2([c]23cccc[c]12C4=Nc1c(cccc1C)C)c1ccccc1)c1ccccc1
• 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: 10.857 ± 0.0009 Å
• b: 24.803 ± 0.002 Å
• c: 18.03 ± 0.0014 Å
• α: 90°
• β: 99.262 ± 0.002°
• γ: 90°
• Cell volume: 4791.9 ± 0.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No