Information card for entry 4085939

Structure parameters

• Formula: C36 H61 Fe N5 Si
• Calculated formula: C36 H61 Fe N5 Si
• SMILES: [Fe](Nc1c(cc(cc1C)C)C)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)(C#C[Si](C)(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C
• Title of publication: High-Spin Iron(II) Alkynyl Complexes with N-Heterocyclic Carbene Ligation: Synthesis, Characterization, and Reactivity Study
• Authors of publication: Wang, Xiaojie; Zhang, Jia; Wang, Lei; Deng, Liang
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 2775
• a: 18.8526 ± 0.0014 Å
• b: 19.576 ± 0.0015 Å
• c: 20.9753 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7741.1 ± 1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No