Information card for entry 1574891

Structure parameters

• Formula: C51.2 H38 F8.4 N2 O3.6 P2.8 S3.2
• Calculated formula: C51.2 H38 F8.4 N2 O3.6 P2.8 S3.2
• 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: 10.0108 ± 0.0004 Å
• b: 10.7763 ± 0.0004 Å
• c: 12.8755 ± 0.0005 Å
• α: 65.86 ± 0.002°
• β: 70.072 ± 0.002°
• γ: 86.083 ± 0.002°
• Cell volume: 1187.54 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No