Information card for entry 4342979

Structure parameters

• Formula: C42 H66 Fe N4
• Calculated formula: C42 H66 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)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: Four-Coordinate Iron(II) Diaryl Compounds with Monodentate N-Heterocyclic Carbene Ligation: Synthesis, Characterization, and Their Tetrahedral-Square Planar Isomerization in Solution.
• Authors of publication: Liu, Yuesheng; Luo, Lun; Xiao, Jie; Wang, Lei; Song, You; Qu, Jingping; Luo, Yi; Deng, Liang
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 4752 - 4760
• a: 26.218 ± 0.003 Å
• b: 10.0288 ± 0.0011 Å
• c: 33.542 ± 0.004 Å
• α: 90°
• β: 111.294 ± 0.002°
• γ: 90°
• Cell volume: 8217.3 ± 1.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1135
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No