Information card for entry 4108816

Structure parameters

• Formula: C37 H44 Fe N2
• Calculated formula: C37 H44 Fe N2
• SMILES: [Fe]1234(c5ccccc5)(=C5N(C=CN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)[c]5([c]4([c]3([c]2([c]15C)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: 13.078 ± 0.005 Å
• b: 13.533 ± 0.004 Å
• c: 18.648 ± 0.007 Å
• α: 90°
• β: 108.835 ± 0.007°
• γ: 90°
• Cell volume: 3123.7 ± 1.9 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: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No