Information card for entry 4519148

Structure parameters

• Formula: C21 H21 B10 F3 O
• Calculated formula: C21 H21 B10 F3 O
• SMILES: Fc1ccc(cc1)[B]1234[C]567(C=O)[B]89%10(c%11ccc(F)cc%11)[B]%11%125(c5ccc(F)cc5)[BH]516[BH]16%12[CH]%12%13%14[BH]%159([BH]278[BH]3%13%15[BH]456%14)[BH]%10%111%12
• Title of publication: Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes
• Authors of publication: Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 14047 - 14057
• a: 14.2655 ± 0.0018 Å
• b: 19.45 ± 0.003 Å
• c: 8.314 ± 0.0011 Å
• α: 90°
• β: 102.863 ± 0.005°
• γ: 90°
• Cell volume: 2248.9 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0687
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No