Information card for entry 4031841

Structure parameters

• Formula: C79.41 H61.41 Cl4.22
• Calculated formula: C79.414 H61.414 Cl4.221
• 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: 14.1754 ± 0.0002 Å
• b: 14.9606 ± 0.0009 Å
• c: 16.7799 ± 0.0009 Å
• α: 82.903 ± 0.014°
• β: 68.783 ± 0.009°
• γ: 69.216 ± 0.009°
• Cell volume: 3101.4 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0863
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No