Information card for entry 4038025

Structure parameters

• Formula: C26 H16 N2
• Calculated formula: C26 H16 N2
• SMILES: c1cc(ccn1)c1cc2c3c(c1)ccc1cc(c4ccncc4)cc(c31)cc2
• 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: 10.979 ± 0.003 Å
• b: 5.4664 ± 0.001 Å
• c: 13.966 ± 0.002 Å
• α: 90°
• β: 91.652 ± 0.008°
• γ: 90°
• Cell volume: 837.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No