Information card for entry 7115619

Structure parameters

• Formula: C120 H106 O4
• Calculated formula: C120 H106 O4
• Title of publication: A kinetically protected pyrene: molecular design, bright blue emission in the crystalline state and aromaticity relocation in its dicationic species
• Authors of publication: Akinobu Matsumoto; Mitsuharu Suzuki; Daiki Kuzuhara; Junpei Yuasa; Tsuyoshi Kawai; Naoki Aratani
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10956
• a: 12.656 ± 0.002 Å
• b: 12.875 ± 0.002 Å
• c: 16.048 ± 0.003 Å
• α: 72.271 ± 0.003°
• β: 84.227 ± 0.003°
• γ: 63.603 ± 0.003°
• Cell volume: 2229.2 ± 0.7 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: 0.1348
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No