Information card for entry 4038029

Structure parameters

• Formula: C26 H16 N2
• Calculated formula: C26 H16 N2
• SMILES: n1ccc(c2c3c4c5c(cc(c4ccc3)c3ccncc3)cccc5c2)cc1
• 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: 12.2463 ± 0.0003 Å
• b: 30.2305 ± 0.0009 Å
• c: 9.5734 ± 0.0002 Å
• α: 90°
• β: 95.933 ± 0.002°
• γ: 90°
• Cell volume: 3525.2 ± 0.16 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 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: 0.0649
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No