Information card for entry 7710621

Structure parameters

• Formula: C45 H58 B22 O P2
• Calculated formula: C45 H58 B22 O P2
• Title of publication: Sonogashira Coupling of the Ethynyl Monocarborane [CB11H11-12-CCH]–
• Authors of publication: Duttwyler, Simon; Liu, Fan; Chen, Tao; Zhang, Kang; Jiang, Tao; Liu, Jiyong
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 32.0811 ± 0.0011 Å
• b: 12.8344 ± 0.0004 Å
• c: 13.7547 ± 0.0005 Å
• α: 90°
• β: 108.944 ± 0.002°
• γ: 90°
• Cell volume: 5356.6 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No