Information card for entry 1543754

Structure parameters

• Common name: (2Z, 2'Z)-3,3'-(1,4-phenylene)bis(2-(naphthalen-2-yl) acrylonitrile
• Chemical name: PBNA
• Formula: C32 H20 N2
• Calculated formula: C32 H20 N2
• SMILES: N#CC(=C\c1ccc(/C=C(c2cc3ccccc3cc2)\C#N)cc1)/c1cc2ccccc2cc1
• Title of publication: Restorable piezochromism phenomenon in an AIE molecular crystal: combined synchronous Raman scattering.
• Authors of publication: Liu, Liqun; Wang, Kai; Deng, Jian; Zhang, Zhe; Wang, Yan; Ma, Yuguang
• Journal of publication: Faraday discussions
• Year of publication: 2017
• Journal volume: 196
• Pages of publication: 415 - 426
• a: 46.53 ± 0.009 Å
• b: 6.7629 ± 0.0014 Å
• c: 7.2639 ± 0.0015 Å
• α: 90°
• β: 97.22 ± 0.03°
• γ: 90°
• Cell volume: 2267.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0868
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No