Information card for entry 4122128

Structure parameters

• Formula: C39 H54 Fe N4
• Calculated formula: C39 H54 Fe N4
• SMILES: [Fe]12([N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)[NH]1C[C@@H]2CC[C@@H]2C1
• Title of publication: Iron-Catalyzed [2π + 2π] Cycloaddition of α,ω-Dienes: The Importance of Redox-Active Supporting Ligands
• Authors of publication: Bouwkamp, Marco W.; Bowman, Amanda C.; Lobkovsky, Emil; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 41
• Pages of publication: 13340 - 13341
• a: 11.0307 ± 0.0018 Å
• b: 14.88 ± 0.003 Å
• c: 25.262 ± 0.006 Å
• α: 85.5 ± 0.008°
• β: 83.981 ± 0.009°
• γ: 70.737 ± 0.009°
• Cell volume: 3888.5 ± 1.4 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: 0.0986
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4110970
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No