Information card for entry 4023471

Structure parameters

• Formula: C42 H44 O2
• Calculated formula: C42 H44 O2
• SMILES: c1cc2CCCc3cc4c(CCCc1cc2)cc3CC(=O)Cc1cc2CCCc3ccc(CCCc1cc2CC(=O)C4)cc3
• Title of publication: Synthesis, Structure, and Transannular π-π Interaction of Three- and Four-Layered [3.3]Paracyclophanes
• Authors of publication: Masahiko Shibahara; Motonori Watanabe; Tetsuo Iwanaga; Taisuke Matsumoto; Keiko Ideta; Teruo Shinmyozu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4433 - 4442
• a: 17.2667 ± 0.0008 Å
• b: 17.2667 ± 0.0008 Å
• c: 10.1391 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3022.9 ± 0.2 ų
• Cell temperature: 113.2 K
• Number of distinct elements: 3
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No