Information card for entry 7246523

Structure parameters

• Formula: C17 H14 F6 N2 O
• Calculated formula: C17 H14 F6 N2 O
• 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: 6.2342 ± 0.0008 Å
• b: 14.8463 ± 0.0018 Å
• c: 18.019 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1667.7 ± 0.3 ų
• Cell temperature: 294.15 K
• Ambient diffraction temperature: 294.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1338
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No