Information card for entry 4038159

Structure parameters

• Formula: C7 H6 F3 N O2
• Calculated formula: C7 H6 F3 N O2
• SMILES: FC(F)(F)C(=O)[O-].[nH+]1ccccc1
• Title of publication: Bringing a Molecular Plus One: Synergistic Binding Creates Guest-Mediated Three Component Complexes.
• Authors of publication: Taimoory, S. Maryamdokht; Twum, Kwaku; Dashti, Mohadeseh; Pan, FangFang; Lahtinen, Manu; Rissanen, Kari; Puttreddy, Rakesh; Trant, John F.; Beyeh, Ngong Kodiah
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 14.511 ± 0.002 Å
• b: 14.511 ± 0.002 Å
• c: 10.2 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1860.1 ± 0.5 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No