Information card for entry 1574258

Structure parameters

• Formula: C11 H8 F3 N3 O
• Calculated formula: C11 H8 F3 N3 O
• SMILES: Fc1c(NCCCO)c(c(F)c(F)c1C#N)C#N
• Title of publication: Decimeter-length elastic organic crystals capable of mechanical post-processing and optical waveguide modulation at 77 K
• Authors of publication: Ji, Tingting; Yang, Xuesong; Chen, Quanliang; Zhang, Hongyu
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 8099 - 8107
• a: 9.6318 ± 0.0004 Å
• b: 6.3855 ± 0.0002 Å
• c: 17.9069 ± 0.0007 Å
• α: 90°
• β: 93.53 ± 0.002°
• γ: 90°
• Cell volume: 1099.25 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No