Information card for entry 1514671

Structure parameters

• Formula: C32 H24 O2
• Calculated formula: C32 H24 O2
• SMILES: COC(=O)/C=C/C(=C1\C(=C(c2c1cccc2)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 10.094 ± 0.006 Å
• b: 12.055 ± 0.007 Å
• c: 19.805 ± 0.011 Å
• α: 81.395 ± 0.02°
• β: 80.7 ± 0.02°
• γ: 89.36 ± 0.02°
• Cell volume: 2351 ± 2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.2815
• Residual factor for significantly intense reflections: 0.1334
• Weighted residual factors for significantly intense reflections: 0.302
• Weighted residual factors for all reflections included in the refinement: 0.4027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No