Information card for entry 4085423

Structure parameters

• Formula: C30 H48 Fe N4
• Calculated formula: C30 H48 Fe N4
• SMILES: [Fe]123(=C4N(C(=C(N4C(C)C)C)C)C(C)C)(=C4N(C(=C(N4C(C)C)C)C)C(C)C)[CH]4C=CC=C[CH]3=[CH]2[CH]1=4
• Title of publication: Carbon‒Carbon Bond Formation Reactivity of a Four-Coordinate NHC-Supported Iron(II) Phenyl Compound
• Authors of publication: Liu, Yuesheng; Xiao, Jie; Wang, Lei; Song, You; Deng, Liang
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 599
• a: 10.7661 ± 0.0008 Å
• b: 16.1628 ± 0.0013 Å
• c: 16.8683 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2935.3 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No