Information card for entry 7062794

Structure parameters

• Formula: C20 H22 B10 O2
• Calculated formula: C20 H22 B10 O2
• SMILES: O1CC#CC#CCOc2ccc(cc2)[C]2345[C]678(c9ccc1cc9)[BH]193[BH]3%107[BH]7%111[BH]1%12%13[BH]%142([BH]246[BH]483[BH]1%142[BH]%10%11%134)[BH]597%12
• Title of publication: The synthesis and topochemical polymerization of o-carborane-based diacetylene macrocycles
• Authors of publication: Fu, Meigui; Yuan, Shuai; Qu, Qi; Yuan, Yaofeng; Lin, Caixia; Geng, Yanhou
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 21714 - 21719
• a: 16.2542 ± 0.0002 Å
• b: 13.27296 ± 0.00018 Å
• c: 20.1916 ± 0.0004 Å
• α: 90°
• β: 107.84 ± 0.0015°
• γ: 90°
• Cell volume: 4146.7 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No