Information card for entry 1513662

Structure parameters

• Formula: C40 H41 Fe N3
• Calculated formula: C40 H41 Fe N3
• SMILES: C(C1c2cccc3C(CC)=[N](c4c(cccc4C)C)[Fe](=C(c4ccccc4)c4ccccc4)([N]=1c1c(cccc1C)C)[n]23)C
• 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: 21.344 ± 0.005 Å
• b: 14.623 ± 0.005 Å
• c: 23.427 ± 0.005 Å
• α: 90°
• β: 116.242 ± 0.005°
• γ: 90°
• Cell volume: 6558 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No