Information card for entry 4331701

Structure parameters

• Formula: C46 H76 Fe N6
• Calculated formula: C46 H76 Fe N6
• SMILES: N(c1c(cccc1C(C)C)C(C)C)[Fe](=C1N(C(=C(C)N1C(C)C)C)C(C)C)(=C1N(C(=C(C)N1C(C)C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C
• Title of publication: Monomeric Bis(anilido)iron(II) Complexes with N-Heterocyclic Carbene Ligation: Synthesis, Characterization, and Redox Reactivity toward Aryl Halides
• Authors of publication: Xiaojie Wang; Zhenbo Mo; Jie Xiao; Liang Deng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 59 - 65
• a: 25.435 ± 0.003 Å
• b: 11.5817 ± 0.0013 Å
• c: 18.907 ± 0.004 Å
• α: 90°
• β: 126.605 ± 0.001°
• γ: 90°
• Cell volume: 4471.1 ± 1.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No