Information card for entry 4118861

Structure parameters

• Formula: C42 H31 N3
• Calculated formula: C42 H31 N3
• SMILES: N#CC(=C(C=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(N(C)C)cc1)C#N
• 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: 10.1004 ± 0.0003 Å
• b: 10.1085 ± 0.0003 Å
• c: 15.9835 ± 0.0004 Å
• α: 77.184 ± 0.001°
• β: 89.472 ± 0.002°
• γ: 76.692 ± 0.001°
• Cell volume: 1547.02 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.364
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No