Information card for entry 4108822

Structure parameters

• Formula: C29 H40 Fe N2 S
• Calculated formula: C29 H20 Fe N2 S
• 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: 8.696 ± 0.002 Å
• b: 9.286 ± 0.003 Å
• c: 17.219 ± 0.005 Å
• α: 76.553 ± 0.012°
• β: 84.382 ± 0.019°
• γ: 80.048 ± 0.015°
• Cell volume: 1329.6 ± 0.7 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.387
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No