Information card for entry 4081876

Structure parameters

• Formula: C25 H22 B F18 N O2
• Calculated formula: C25 H22 B F18 N O2
• SMILES: c1(c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F)[BH](c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F)OC=O.C(C)(C)[NH2+]C(C)C
• 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: 9.9456 ± 0.0008 Å
• b: 14.143 ± 0.0011 Å
• c: 21.324 ± 0.0018 Å
• α: 90°
• β: 99.261 ± 0.001°
• γ: 90°
• Cell volume: 2960.4 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No