Information card for entry 1551382

Structure parameters

• Chemical name: CP3
• Formula: C66 H60 O6
• Calculated formula: C66 H60 O6
• SMILES: c12ccc3c(c(c4ccc(c5ccc1c3c45)c1ccc3c(c(c4ccc(c5ccc1c3c45)c1ccc3c(c(c4ccc2c2ccc1c3c42)OCCC)OCCC)OCCC)OCCC)OCCC)OCCC
• Title of publication: A remarkably strained cyclopyrenylene trimer that undergoes metal-free direct oxygen insertion into the biaryl C‒C σ-bond
• Authors of publication: Kurosaki, Ryo; Hayashi, Hironobu; Suzuki, Mitsuhara; Jiang, Julong; Hatanaka, Miho; Aratani, Naoki; Yamada, Hiroko
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.9771 ± 0.001 Å
• b: 17.626 ± 0.002 Å
• c: 17.763 ± 0.002 Å
• α: 116.517 ± 0.0019°
• β: 93.784 ± 0.002°
• γ: 102.495 ± 0.002°
• Cell volume: 2412.5 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.1256
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No