Information card for entry 1513661

Structure parameters

• Formula: C42 H45 Fe N3
• Calculated formula: C42 H45 Fe N3
• SMILES: [Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1CC)CC)C)c1c(cccc1CC)CC)=C(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, electronic structure and reactivity of bis(imino)pyridine iron carbene complexes: evidence for a carbene radical
• Authors of publication: Russell, Sarah K.; Hoyt, Jordan M.; Bart, Suzanne C.; Milsmann, Carsten; Stieber, S. Chantal E.; Semproni, Scott P.; DeBeer, Serena; Chirik, Paul J.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1168
• a: 10.3857 ± 0.0005 Å
• b: 12.5498 ± 0.0006 Å
• c: 13.3966 ± 0.0006 Å
• α: 80.96 ± 0.002°
• β: 86.06 ± 0.002°
• γ: 89.464 ± 0.002°
• Cell volume: 1720.33 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No