Information card for entry 7228401

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: 9.6442 ± 0.0003 Å
• b: 13.9072 ± 0.0004 Å
• c: 19.3218 ± 0.0006 Å
• α: 80.5235 ± 0.0016°
• β: 89.0924 ± 0.0016°
• γ: 79.1833 ± 0.0015°
• Cell volume: 2510.43 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.07 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No