Information card for entry 7228553

Structure parameters

• Formula: C24 H22 N4 S
• Calculated formula: C24 H22 N4 S
• SMILES: S(/C(=C\c1nnn(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1)C)C
• Title of publication: Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modifications and solvation
• Authors of publication: Kautny, Paul; Glöcklhofer, Florian; Kader, Thomas; Mewes, Jan-Michael; Stoeger, Berthold; Fröhlich, Johannes; Lumpi, Daniel; Plasser, Felix
• Journal of publication: Phys. Chem. Chem. Phys.
• Year of publication: 2017
• a: 8.1093 ± 0.0002 Å
• b: 9.6 ± 0.0003 Å
• c: 13.0873 ± 0.0004 Å
• α: 89.2148 ± 0.0013°
• β: 84.7426 ± 0.0012°
• γ: 86.5008 ± 0.0012°
• Cell volume: 1012.63 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0566
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for significantly intense reflections: 2.86
• Goodness-of-fit parameter for all reflections included in the refinement: 2.53
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No