Information card for entry 1573082

Structure parameters

• Formula: C15 H11 N3 S2
• Calculated formula: C15 H11 N3 S2
• SMILES: c1cccc(n1)Sc1cccc(n1)Sc1ccccn1
• Title of publication: Bridge Editing of Spin-Flip Emitters gives Insight into Excited State Energies and Dynamics
• Authors of publication: Reichenauer, Florian; Naumann, Robert; Förster, Christoph; Kitzmann, Winald Robert Robert; Reponen, Antti-Pekka M.; Feldmann, Sascha; Heinze, Katja
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 12.378 ± 0.003 Å
• b: 9.0617 ± 0.0018 Å
• c: 12.393 ± 0.003 Å
• α: 90°
• β: 99.98 ± 0.03°
• γ: 90°
• Cell volume: 1369 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No