Information card for entry 4108813

Structure parameters

• Formula: C38 H47 Cl Fe N2
• Calculated formula: C38 H47 Cl Fe N2
• SMILES: [Fe]1234(Cl)(=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.c1(ccccc1)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: 16.416 ± 0.003 Å
• b: 14.519 ± 0.002 Å
• c: 16.745 ± 0.003 Å
• α: 90°
• β: 118.479 ± 0.002°
• γ: 90°
• Cell volume: 3508.1 ± 1 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No