Information card for entry 4118862

Structure parameters

• Formula: C70 H104 N4 Si4
• Calculated formula: C70 H104 N4 Si4
• Title of publication: 6,6-Dicyanopentafulvenes: Electronic Structure and Regioselectivity in [2 + 2] Cycloaddition-Retroelectrocyclization Reactions
• Authors of publication: Aaron D. Finke; Oliver Dumele; Michal Zalibera; Daria Confortin; Pawel Cias; Govindasamy Jayamurugan; Jean-Paul Gisselbrecht; Corinne Boudon; W. Bernd Schweizer; Georg Gescheidt; François Diederich
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 18139 - 18146
• a: 47.9783 ± 0.0016 Å
• b: 47.9783 ± 0.0016 Å
• c: 16.4921 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 32877 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.199
• Residual factor for significantly intense reflections: 0.154
• Weighted residual factors for significantly intense reflections: 0.3991
• Weighted residual factors for all reflections included in the refinement: 0.416
• Goodness-of-fit parameter for all reflections included in the refinement: 2.775
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No