Information card for entry 7249042

Structure parameters

• Formula: C56 H54 N4 O2 S
• Calculated formula: C56 H54 N4 O2 S
• Title of publication: Photophysical and redox properties of new donor-acceptor-donor (DAD) compounds containing benzothiadiazole (A) and dimethyldihydroacridine (D) units: a combined experimental and theoretical study.
• Authors of publication: Polesiak, Emilia; Makowska-Janusik, Malgorzata; Drapala, Jakub; Zagorska, Malgorzata; Banasiewicz, Marzena; Kozankiewicz, Boleslaw; Kulszewicz-Bajer, Irena; Pron, Adam
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 30
• Pages of publication: 20690 - 20700
• a: 12.2872 ± 0.0003 Å
• b: 12.8272 ± 0.0003 Å
• c: 15.3688 ± 0.0003 Å
• α: 96.23 ± 0.002°
• β: 91.199 ± 0.002°
• γ: 114.121 ± 0.002°
• Cell volume: 2192.03 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0423
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No