Information card for entry 4129213

Structure parameters

• Formula: C90 H137 N17 O3
• Calculated formula: C89 H23 N17 O3
• Title of publication: Amphiprotism-Coupled Near-Infrared Emission in Extended Pyrazinacenes Containing Seven Linearly Fused Pyrazine Units.
• Authors of publication: Richards, Gary J.; Cador, Aël; Yamada, Shinji; Middleton, Anna; Webre, Whitney A.; Labuta, Jan; Karr, Paul A.; Ariga, Katsuhiko; D'Souza, Francis; Kahlal, Samia; Halet, Jean-François; Hill, Jonathan P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 17.589 Å
• b: 27.1959 Å
• c: 19.5849 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9368.41 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.3446
• Residual factor for significantly intense reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.239
• Weighted residual factors for all reflections included in the refinement: 0.3173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No