Information card for entry 1575472

Structure parameters

• Formula: C11 H16 Br N O3
• Calculated formula: C11 H16 Br N O3
• Title of publication: Metal-free pyridinium salts with strong room-temperature phosphorescence and microsecond radiative lifetime.
• Authors of publication: Hakkarainen, Eetu; Lin, Hao-Cheng; Nechaev, Anton A.; Peshkov, Vsevolod A.; Eskelinen, Toni; Chang, Kai-Hsin; Liao, Tzu-Hao; Chen, Po-Yu; Koshevoy, Igor O.; Lin, Hao-Wu; Chou, Pi-Tai; Belyaev, Andrey
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 37
• Pages of publication: 17261 - 17267
• a: 9.2772 ± 0.0001 Å
• b: 16.3448 ± 0.0002 Å
• c: 7.9435 ± 0.0001 Å
• α: 90°
• β: 99.375 ± 0.001°
• γ: 90°
• Cell volume: 1188.42 ± 0.02 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0278
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No