Information card for entry 4085941

Structure parameters

• Formula: C43 H74 Fe N6
• Calculated formula: C43 H74 Fe N6
• SMILES: [Fe]12(C([C]1(C2=NC(C)(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C)(C(C)(C)C)C#CC(C)(C)C)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)C#[N]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: 22.574 ± 0.002 Å
• b: 9.7981 ± 0.0009 Å
• c: 20.4582 ± 0.0018 Å
• α: 90°
• β: 96.29 ± 0.002°
• γ: 90°
• Cell volume: 4497.8 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No