Information card for entry 7228400

Structure parameters

• Formula: C26 H32 N6 S2
• Calculated formula: C26 H32 N6 S2
• SMILES: s1c(c2c3nnn(c3c(c3nnn(c23)CCCCCC)c2sccc2)CCCCCC)ccc1
• 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: 20.6046 ± 0.0008 Å
• b: 5.8783 ± 0.0002 Å
• c: 20.9113 ± 0.0008 Å
• α: 90°
• β: 97.134 ± 0.002°
• γ: 90°
• Cell volume: 2513.17 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 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: 0.0607
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No