Information card for entry 7246525

Structure parameters

• Formula: C16 H11 F6 N O2
• Calculated formula: C16 H11 F6 N O2
• SMILES: FC(F)(F)c1cc(C(F)(F)F)cc(/N=C/c2c(O)cc(OC)cc2)c1
• 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: 7.4706 ± 0.0006 Å
• b: 30.0542 ± 0.0015 Å
• c: 7.4459 ± 0.0007 Å
• α: 90°
• β: 117.037 ± 0.012°
• γ: 90°
• Cell volume: 1489.1 ± 0.3 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.0784
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No