Information card for entry 4081874

Structure parameters

• Formula: C25 H18 B F18 N O2
• Calculated formula: C25 H18 B F18 N O2
• SMILES: B(OC(=O)N(C(C)C)C(C)C)(c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F)c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Synthesis and Reactivity of the CO2Adducts of Amine/Bis(2,4,6-tris(trifluoromethyl)phenyl)borane Pairs
• Authors of publication: Lu, Zhenpin; Wang, Yuwen; Liu, Jia; Lin, Yue-jian; Li, Zhen Hua; Wang, Huadong
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 6753
• a: 9.4744 ± 0.0008 Å
• b: 20.8186 ± 0.0019 Å
• c: 14.4371 ± 0.0013 Å
• α: 90°
• β: 92.317 ± 0.002°
• γ: 90°
• Cell volume: 2845.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4081872
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No