Information card for entry 1565318

Structure parameters

• Formula: C20 H16 N2 O2
• Calculated formula: C20 H16 N2 O2
• SMILES: O(C)c1cc2c(/C=C/C(=O)c3ccc(C#N)cc3)cn(c2cc1)C
• Title of publication: Quantifiable stretching-induced fluorescence shifts of an elastically bendable and plastically twistable organic crystal
• Authors of publication: Di, Qi; Li, Jiaqi; Zhang, Zhanrui; Yu, Xu; Tang, Baolei; Zhang, Houyu; Zhang, Hongyu
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 32.003 ± 0.004 Å
• b: 4.9042 ± 0.0006 Å
• c: 20.488 ± 0.002 Å
• α: 90°
• β: 99.159 ± 0.004°
• γ: 90°
• Cell volume: 3174.6 ± 0.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No