Information card for entry 1516377

Structure parameters

• Formula: C22 H18 N2
• Calculated formula: C22 H18 N2
• SMILES: N(c1ccc(cc1)/C=C(\C)c1ccccc1)c1ccc(cc1)C#N
• Title of publication: Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.
• Authors of publication: Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 17
• Pages of publication: 4868 - 4877
• a: 12.7108 ± 0.0007 Å
• b: 7.8485 ± 0.0005 Å
• c: 34.116 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3403.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No