Information card for entry 4120103

Structure parameters

• Formula: C30 H20 O
• Calculated formula: C30 H20 O
• SMILES: c1cccc2=C3C(=c4c(=C3c3ccccc3)cccc4)C(=c12)c1ccc(cc1)C(=O)C
• Title of publication: Pd-Catalyzed Cascade Crossover Annulation of o-Alkynylarylhalides and Diarylacetylenes Leading to Dibenzo[a,e]pentalenes
• Authors of publication: Jian Zhao; Kazuaki Oniwa; Naoki Asao; Yoshinori Yamamoto; Tienan Jin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10222 - 10225
• a: 7.5545 ± 0.0002 Å
• b: 50.5515 ± 0.0015 Å
• c: 10.7005 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4086.4 ± 0.2 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No