Information card for entry 4031840

Structure parameters

• Formula: C141.75 H124.5 Cl2.5 O0.5
• Calculated formula: C141.75 H124.5 Cl2.5 O0.5001
• 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: 48.644 ± 0.006 Å
• b: 13.8778 ± 0.001 Å
• c: 32.023 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21618 ± 4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No