Information card for entry 4030972

Structure parameters

• Chemical name: 2-(N,N-Diethylamino)pyrene
• Formula: C20 H19 N
• Calculated formula: C20 H19 N
• SMILES: c12c3c4ccc1cccc2ccc3cc(N(CC)CC)c4
• Title of publication: Synthesis and photophysics of a 2,7-disubstituted donor-acceptor pyrene derivative: an example of the application of sequential ir-catalyzed C-h borylation and substitution chemistry.
• Authors of publication: Ji, Lei; Lorbach, Andreas; Edkins, Robert M.; Marder, Todd B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5658 - 5665
• a: 8.1555 ± 0.0009 Å
• b: 14.7517 ± 0.0016 Å
• c: 11.9062 ± 0.0013 Å
• α: 90°
• β: 98.459 ± 0.003°
• γ: 90°
• Cell volume: 1416.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No