Information card for entry 1573937

Structure parameters

• Formula: C38 H38 N2 O2
• Calculated formula: C38 H38 N2 O2
• Title of publication: Multiple effects of aromatic substituents on excited-state properties and singlet fission process in azaquinodimethane systems.
• Authors of publication: Zhao, Zhenxiang; Wang, Senhao; Shi, Xiaomei; Fu, Hongbing; Wang, Long
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 5565 - 5572
• a: 13.536 ± 0.0012 Å
• b: 5.5532 ± 0.0005 Å
• c: 21.084 ± 0.002 Å
• α: 90°
• β: 92.725 ± 0.009°
• γ: 90°
• Cell volume: 1583.1 ± 0.3 ų
• Cell temperature: 302.11 ± 0.1 K
• Ambient diffraction temperature: 302.11 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.2706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No