Information card for entry 7115620

Structure parameters

• Formula: C144 H122 O8
• Calculated formula: C144 H122 O8
• 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: 22.3697 ± 0.0012 Å
• b: 23.8656 ± 0.0014 Å
• c: 59.021 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 31509 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.2317
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.3171
• Weighted residual factors for all reflections included in the refinement: 0.3914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No