Information card for entry 1573938

Structure parameters

• Formula: C34 H34 N2 O2 S2
• Calculated formula: C34 H34 N2 O2 S2
• 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: 11.0327 ± 0.001 Å
• b: 12.2831 ± 0.0008 Å
• c: 24.7672 ± 0.0012 Å
• α: 77.396 ± 0.005°
• β: 89.959 ± 0.006°
• γ: 64.379 ± 0.008°
• Cell volume: 2936.6 ± 0.4 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2811
• Weighted residual factors for all reflections included in the refinement: 0.3041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No