Information card for entry 7246522

Structure parameters

• Formula: C16 H11 F6 N O2
• Calculated formula: C16 H11 F6 N O2
• SMILES: FC(F)(F)c1cc(cc(/N=C/c2c(O)cc(OC)cc2)c1)C(F)(F)F
• Title of publication: Mechanistic study on the structure–property relationship of flexible organic crystals
• Authors of publication: Zhao, Hongtu; Zhang, Xiunan; Chen, Kui; Wu, Wenbo; Li, Shuyu; Wang, Ting; Huang, Xin; Wang, Na; Zhou, Lina; Hao, Hongxun
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 2600 - 2606
• a: 4.881 ± 0.0002 Å
• b: 36.8398 ± 0.0013 Å
• c: 8.6324 ± 0.0003 Å
• α: 90°
• β: 104.518 ± 0.004°
• γ: 90°
• Cell volume: 1502.67 ± 0.1 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No