Information card for entry 4108817

Structure parameters

• Formula: C32 H38 Fe N2 O
• Calculated formula: C32 H38 Fe N2 O
• SMILES: [Fe]12345(C#[O])(=C6N(c7c(C1)cc(cc7C)C)C=CN6c1c(cc(cc1C)C)C)[c]1([c]5([c]4([c]3([c]21C)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: 13.177 ± 0.003 Å
• b: 12.491 ± 0.003 Å
• c: 16.988 ± 0.003 Å
• α: 90°
• β: 99.092 ± 0.003°
• γ: 90°
• Cell volume: 2761 ± 1 ų
• Cell temperature: 173.1 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: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No