Information card for entry 1574892

Structure parameters

• Formula: C59.44 H42 F7.68 N2 O4.32 P2.56 S5.44
• Calculated formula: C59.44 H42 F7.68 N2 O4.32 P2.56 S5.44
• Title of publication: Side-chain ionization enables ultrafast intramolecular singlet fission in the azaquinodimethane skeleton.
• Authors of publication: Wu, Zixiang; Anderson, Christopher L.; Zhang, Teng-Shuo; Liu, Yi; Fu, Hongbing; Wang, Long
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 29
• Pages of publication: 13374 - 13381
• a: 21.251 ± 0.0011 Å
• b: 13.6392 ± 0.0007 Å
• c: 19.481 ± 0.001 Å
• α: 90°
• β: 101.806 ± 0.003°
• γ: 90°
• Cell volume: 5527.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No