Information card for entry 4120520

Structure parameters

• Formula: C29 H18 F12 N6
• Calculated formula: C29 H18 F12 N6
• SMILES: FC(F)(F)c1cc(Nc2c(c3ncnc4n(cnc34)CC)c(Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)ccc2)cc(c1)C(F)(F)F
• 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: 11.3172 ± 0.0004 Å
• b: 11.5725 ± 0.0004 Å
• c: 13.2555 ± 0.0005 Å
• α: 93.226 ± 0.002°
• β: 106.108 ± 0.002°
• γ: 118.872 ± 0.002°
• Cell volume: 1422.74 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1333
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No