Information card for entry 4085938

Structure parameters

• Formula: C34 H58 Fe N4
• Calculated formula: C34 H58 Fe N4
• SMILES: [Fe](=C1N(C(=C(N1C(C)C)C)C)C(C)C)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)(C#CC(C)(C)C)C#CC(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: 27.826 ± 0.003 Å
• b: 27.826 ± 0.003 Å
• c: 13.4682 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9031.1 ± 1.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No