Information card for entry 4031842

Structure parameters

• Formula: C86.5 H74.5 Cl7.5
• Calculated formula: C86.5 H74.5 Cl7.5
• Title of publication: Modular Synthesis of Aromatic Hydrocarbon Macrocycles for Simplified, Single-Layer Organic Light-Emitting Devices.
• Authors of publication: Ikemoto, Koki; Yoshii, Asami; Izumi, Tomoo; Taka, Hideo; Kita, Hiroshi; Xue, Jing Yang; Kobayashi, Ryo; Sato, Sota; Isobe, Hiroyuki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 662 - 666
• a: 64.223 ± 0.019 Å
• b: 7.8923 ± 0.0019 Å
• c: 32.435 ± 0.01 Å
• α: 90°
• β: 117.265 ± 0.007°
• γ: 90°
• Cell volume: 14614 ± 7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.2668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No