Information card for entry 4038030

Structure parameters

• Formula: C26 H16 N2
• Calculated formula: C26 H16 N2
• SMILES: c1(c2c3c4c(c1)cccc4cc(c3ccc2)c1ccncc1)c1ccncc1
• Title of publication: Comparison Study of the Site-Effect on Regioisomeric Pyridyl-Pyrene Conjugates: Synthesis, Structures, and Photophysical Properties.
• Authors of publication: Lu, Qing; Kole, Goutam Kumar; Friedrich, Alexandra; Müller-Buschbaum, Klaus; Liu, Zhiqiang; Yu, Xiaoqiang; Marder, Todd B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 6
• Pages of publication: 4256 - 4266
• a: 12.305 ± 0.0004 Å
• b: 30.386 ± 0.0013 Å
• c: 9.6833 ± 0.0003 Å
• α: 90°
• β: 96.608 ± 0.003°
• γ: 90°
• Cell volume: 3596.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No