Information card for entry 1516382

Structure parameters

• Formula: C23 H18 N2
• Calculated formula: C23 H18 N2
• SMILES: N(c1ccc2c(c1)CC/C2=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: 7.589 ± 0.0005 Å
• b: 19.3827 ± 0.0013 Å
• c: 11.5468 ± 0.0008 Å
• α: 90°
• β: 94.827 ± 0.002°
• γ: 90°
• Cell volume: 1692.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No