Information card for entry 4038021

Structure parameters

• Formula: C21 H13 N
• Calculated formula: C21 H13 N
• SMILES: c12c3c4ccc2cc(c2ccccn2)cc1ccc3ccc4
• 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: 4.623 ± 0.005 Å
• b: 22.358 ± 0.005 Å
• c: 13.545 ± 0.005 Å
• α: 90 ± 0.005°
• β: 96.486 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1391.1 ± 1.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1083
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No