Information card for entry 1574259

Structure parameters

• Formula: C12 H10 F3 N3 O2
• Calculated formula: C12 H10 F3 N3 O2
• 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: 13.3841 ± 0.0008 Å
• b: 17.8129 ± 0.001 Å
• c: 5.0896 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1213.41 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No