Information card for entry 1516379

Structure parameters

• Formula: C22 H18 N2
• Calculated formula: C22 H18 N2
• SMILES: N#Cc1ccc(cc1)Nc1ccc(c(c1)C)/C=C/c1ccccc1
• 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: 9.2398 ± 0.0007 Å
• b: 9.8013 ± 0.0007 Å
• c: 19.7269 ± 0.0014 Å
• α: 83.604 ± 0.002°
• β: 87.026 ± 0.002°
• γ: 70.912 ± 0.002°
• Cell volume: 1677.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No