Information card for entry 4120518

Structure parameters

• Formula: C18 H11 F6 N3
• Calculated formula: C18 H11 F6 N3
• Title of publication: Hydrogen-Bond-Assisted Controlled C-H Functionalization via Adaptive Recognition of a Purine Directing Group.
• Authors of publication: Kim, Hyun Jin; Ajitha, Manjaly J.; Lee, Yongjae; Ryu, Jaeyune; Kim, Jin; Lee, Yunho; Jung, Yousung; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 3
• Pages of publication: 1132 - 1140
• a: 8.5123 ± 0.0004 Å
• b: 9.2231 ± 0.0004 Å
• c: 11.4204 ± 0.0004 Å
• α: 87.226 ± 0.002°
• β: 73.801 ± 0.001°
• γ: 73.29 ± 0.002°
• Cell volume: 824.16 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No