Information card for entry 4081661

Structure parameters

• Formula: C31 H25 Fe N O4
• Calculated formula: C31 H25 Fe N O4
• Title of publication: Diels‒Alder Reactions of 9-Ferrocenyl- and 9,10-Diferrocenylanthracene: Steric Control of 9,10- versus 1,4-Cycloaddition
• Authors of publication: Nikitin, Kirill; Müller-Bunz, Helge; McGlinchey, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 6118
• a: 8.3059 ± 0.0002 Å
• b: 10.63 ± 0.0002 Å
• c: 14.1154 ± 0.0004 Å
• α: 90.315 ± 0.002°
• β: 102.048 ± 0.002°
• γ: 98.331 ± 0.002°
• Cell volume: 1205.14 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No