Information card for entry 4108820

Structure parameters

• Formula: C25 H38 Fe N2 S
• Calculated formula: C25 H38 Fe N2 S
• SMILES: c1(cccs1)[Fe]1234(=C5N(C(C)=C(N5C(C)C)C)C(C)C)[c]5([c]3([c]4([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: 17.646 ± 0.003 Å
• b: 14.218 ± 0.003 Å
• c: 9.5866 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2405.2 ± 0.8 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 5
• 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: 0.0281
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No