Information card for entry 4085422

Structure parameters

• Formula: C28 H45 Br Fe N4
• Calculated formula: C28 H45 Br Fe N4
• SMILES: [Fe](Br)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)c1ccccc1
• 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: 11.2402 ± 0.0011 Å
• b: 17.8582 ± 0.0018 Å
• c: 14.9771 ± 0.0014 Å
• α: 90°
• β: 92.419 ± 0.002°
• γ: 90°
• Cell volume: 3003.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No