Information card for entry 4030974

Structure parameters

• Chemical name: 2-Cyano-7-(N,N-diethylamino)pyrene
• Formula: C21 H18 N2
• Calculated formula: C21 H18 N2
• SMILES: c12c3c4c(cc(cc4cc2)C#N)ccc3cc(c1)N(CC)CC
• 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: 8.6919 ± 0.0007 Å
• b: 7.6012 ± 0.0006 Å
• c: 23.777 ± 0.002 Å
• α: 90°
• β: 91.495 ± 0.002°
• γ: 90°
• Cell volume: 1570.4 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No