Information card for entry 4031838

Structure parameters

• Formula: C68 H93 B5 Cl4 O10
• Calculated formula: C68 H93 B5 Cl4 O10
• SMILES: O1C(C)(C)C(OB1c1cc2cc(c1)c1cc(cc(c1)B1OC(C)(C)C(O1)(C)C)c1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)c1cc(cc(c1)B1OC(C)(C(O1)(C)C)C)c1cc2cc(c1)B1OC(C)(C)C(O1)(C)C)(C)C.CCCCCC.C(Cl)Cl.C(Cl)Cl
• 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: 15.219 ± 0.008 Å
• b: 26.621 ± 0.013 Å
• c: 18.6197 ± 0.001 Å
• α: 90°
• β: 98.516 ± 0.009°
• γ: 90°
• Cell volume: 7461 ± 5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2738
• Residual factor for significantly intense reflections: 0.1669
• Weighted residual factors for significantly intense reflections: 0.421
• Weighted residual factors for all reflections included in the refinement: 0.4675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No