Information card for entry 1514669

Structure parameters

• Formula: C36 H34 O8
• Calculated formula: C36 H34 O8
• SMILES: COc1cc(OC)c2c(c1)C1=C(c3cc(OC)cc(c3)OC)c3c(C1=C2c1cc(OC)cc(c1)OC)cc(cc3OC)OC
• Title of publication: C‒H activation route to dibenzo[a,e]pentalenes: annulation of arylacetylenes promoted by PdCl2‒AgOTf‒o-chloranil
• Authors of publication: Maekawa, Takehisa; Segawa, Yasutomo; Itami, Kenichiro
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2369
• a: 11.38 ± 0.003 Å
• b: 8.787 ± 0.002 Å
• c: 15.36 ± 0.005 Å
• α: 90°
• β: 111.613 ± 0.003°
• γ: 90°
• Cell volume: 1428 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1671
• Residual factor for significantly intense reflections: 0.1478
• Weighted residual factors for significantly intense reflections: 0.4388
• Weighted residual factors for all reflections included in the refinement: 0.4444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No