Information card for entry 4108826

Structure parameters

• Formula: C31 H39 Fe N2
• Calculated formula: C31 Fe N2
• SMILES: [Fe]12345(Cc6c(N7C=1N(CC7)c1c(C)cc(C)cc1C)c(C)cc(C)c6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: C-H Bond Activation of Heteroarenes Mediated by a Half-Sandwich Iron Complex of N-Heterocyclic Carbene
• Authors of publication: Yasuhiro Ohki; Tsubasa Hatanaka; Kazuyuki Tatsumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17174 - 17186
• a: 30.02 ± 0.12 Å
• b: 41.81 ± 0.16 Å
• c: 8.44 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10593 ± 7 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for significantly intense reflections: 0.2438
• Weighted residual factors for all reflections included in the refinement: 0.2745
• Goodness-of-fit parameter for all reflections included in the refinement: 3.386
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No