Information card for entry 4087827

Structure parameters

• Formula: C51 H50 Fe N2
• Calculated formula: C51 H50 Fe N2
• SMILES: [Fe](=C1N(C(=C(N1C(C)C)C)C)C(C)C)(C(=C(c1ccccc1)c1ccccc1)c1ccccc1)C(=C(c1ccccc1)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: 14.3657 ± 0.001 Å
• b: 15.9024 ± 0.0011 Å
• c: 19.4371 ± 0.0014 Å
• α: 90°
• β: 90.871 ± 0.001°
• γ: 90°
• Cell volume: 4439.9 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No