Information card for entry 1513663

Structure parameters

• Formula: C96 H116 Fe2 N10 O
• Calculated formula: C96 H116 Fe2 N10 O
• SMILES: CC1=[N](c2c(cccc2C(C)C)C(C)C)[Fe]23([n]4c1cccc4C(=[N]2c1c(cccc1C(C)C)C(C)C)C)N=N3=C(c1ccccc1)c1ccccc1.CCOCC
• 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: 11.5779 ± 0.0007 Å
• b: 23.3582 ± 0.0015 Å
• c: 15.6591 ± 0.001 Å
• α: 90°
• β: 101.95 ± 0.002°
• γ: 90°
• Cell volume: 4143.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No