Information card for entry 1560531

Structure parameters

• Formula: C27 H54.5 B20 O0.25
• Calculated formula: C27 H54.5 B20 O0.25
• Title of publication: Tandem [4 + 2]/[2 + 2] cycloaddition of o-carboryne with enynes: facile construction of carborane-fused tricyclics
• Authors of publication: Zhang, Jie; Xie, Zuowei
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 5616 - 5620
• a: 13.3453 ± 0.0007 Å
• b: 16.5248 ± 0.0007 Å
• c: 18.4539 ± 0.0009 Å
• α: 82.5401 ± 0.0013°
• β: 78.3148 ± 0.0014°
• γ: 83.5363 ± 0.0014°
• Cell volume: 3935.9 ± 0.3 ų
• Cell temperature: 285 ± 2 K
• Ambient diffraction temperature: 285 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2134
• Weighted residual factors for all reflections included in the refinement: 0.245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No