Information card for entry 7228399

Structure parameters

• Formula: C26 H32 N6 S2
• Calculated formula: C26 H32 N6 S2
• Title of publication: Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor‒acceptor‒donor type molecules
• Authors of publication: Tam, Teck Lip Dexter; Lin, Ting Ting; Chua, Ming Hui
• Journal of publication: Phys. Chem. Chem. Phys.
• Year of publication: 2017
• a: 37.196 ± 0.003 Å
• b: 37.196 ± 0.003 Å
• c: 5.4457 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6524.9 ± 1.3 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No