Information card for entry 4108815

Structure parameters

• Formula: C32 H42 Fe N2
• Calculated formula: C32 H42 Fe N2
• SMILES: [Fe]1234(C)(=C5N(C=CN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)[c]5([c]1([c]2([c]3([c]45C)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: 12.562 ± 0.003 Å
• b: 14.724 ± 0.003 Å
• c: 15.912 ± 0.003 Å
• α: 90°
• β: 107.457 ± 0.004°
• γ: 90°
• Cell volume: 2807.6 ± 1 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No