Information card for entry 4107422

Structure parameters

• Chemical name: tetraphenyl-cyclobutadiene-pentamethyl-cyclopentadienyl-iron
• Formula: C38 H35 Fe
• Calculated formula: C38 H35 Fe
• SMILES: [C]12(=[C]3([C]4(=[C]1(c1ccccc1)[Fe]1567234[c]2([c]1([c]5([c]6([c]72C)C)C)C)C)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: A Cheap Metal for a "Noble" Task: Preparative and Mechanistic Aspects of Cycloisomerization and Cycloaddition Reactions Catalyzed by Low-Valent Iron Complexes
• Authors of publication: Alois Fürstner; Keisuke Majima; Rubén Martín; Helga Krause; Egmont Kattnig; Richard Goddard; Christian W. Lehmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1992 - 2004
• a: 13.7287 ± 0.0005 Å
• b: 14.0318 ± 0.0006 Å
• c: 15.9173 ± 0.0005 Å
• α: 90°
• β: 113.86 ± 0.002°
• γ: 90°
• Cell volume: 2804.23 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.1127
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No