Information card for entry 7062795

Structure parameters

• Formula: C41.5 H47 B20 Cl3 O4
• Calculated formula: C40 H44 B20 O4
• 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: 10.8158 ± 0.0003 Å
• b: 27.3194 ± 0.0006 Å
• c: 9.4186 ± 0.0003 Å
• α: 90°
• β: 113.082 ± 0.003°
• γ: 90°
• Cell volume: 2560.22 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0367
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No