Information card for entry 4108824

Structure parameters

• Formula: C27 H41 B Fe N2 O2
• Calculated formula: C27 H41 B Fe N2 O2
• SMILES: [B]123([H][Fe]45672(=C2N(C(C)=C(C)N2C(C)C)C(C)C)([c]2([c]4([c]5([c]7([c]62C)C)C)C)C)[H]3)Oc2c(O1)cccc2
• 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: 16.603 ± 0.003 Å
• b: 13.69 ± 0.003 Å
• c: 11.323 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2573.7 ± 0.9 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No