Information card for entry 4342978

Structure parameters

• Formula: C36 H54 Fe N4
• Calculated formula: C36 H54 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)c1ccc(cc1)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: 10.3993 ± 0.0009 Å
• b: 19.7004 ± 0.0017 Å
• c: 17.6626 ± 0.0016 Å
• α: 90°
• β: 106.504 ± 0.001°
• γ: 90°
• Cell volume: 3469.5 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No