Information card for entry 4030973

Structure parameters

• Chemical name: 2-Cyanopyrene
• Formula: C17 H9 N
• Calculated formula: C17 H9 N
• SMILES: c12c3cc(cc2ccc2c1c(cc3)ccc2)C#N
• 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: 4.5911 ± 0.0016 Å
• b: 15.185 ± 0.005 Å
• c: 15.531 ± 0.005 Å
• α: 90°
• β: 93.104 ± 0.009°
• γ: 90°
• Cell volume: 1081.2 ± 0.6 ų
• Cell temperature: 102 K
• Ambient diffraction temperature: 102 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: 0.0647
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No