Information card for entry 1504018

Structure parameters

• Formula: C43 H31 Cl3 O2
• Calculated formula: C43 H31 Cl3 O2
• SMILES: c12c(cccc1)[C@](C(=C1C2=C([C@@](c2c1cccc2)(O)c1ccccc1)c1ccccc1)c1ccccc1)(O)c1ccccc1.c12c(cccc1)[C@@](C(=C1C2=C([C@](c2c1cccc2)(O)c1ccccc1)c1ccccc1)c1ccccc1)(O)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Intramolecular reductive double cyclization of o,o'-bis(arylcarbonyl)diphenylacetylenes: synthesis of ladder pi-conjugated skeletons.
• Authors of publication: Zhang, Hongyu; Karasawa, Takashi; Yamada, Hiroshi; Wakamiya, Atsushi; Yamaguchi, Shigehiro
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 3076 - 3079
• a: 17.962 ± 0.004 Å
• b: 9.9317 ± 0.0018 Å
• c: 20.157 ± 0.004 Å
• α: 90°
• β: 112.669 ± 0.003°
• γ: 90°
• Cell volume: 3318.1 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No