Information card for entry 8105270

Structure parameters

• Formula: C11 H8 F3 N O2
• Calculated formula: C11 H8 F3 N O2
• SMILES: c1cccc2c1c(C(C(F)(F)F)(O)O)ncc2
• Title of publication: The crystal structure of 2,2,2-trifluoro-1-(isoquinolin-1-yl)ethane-1,1-diol, C11H8F3NO2
• Authors of publication: Yi, Qin; Zhu, Xiong; Zhang, Ji-Run; Zhou, Zhi-Xu; Zhao, Chun-Shen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 729 - 730
• a: 8.6599 ± 0.0008 Å
• b: 11.6216 ± 0.0012 Å
• c: 10.0903 ± 0.0009 Å
• α: 90°
• β: 93.393 ± 0.002°
• γ: 90°
• Cell volume: 1013.73 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0474
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No