Information card for entry 7228555

Structure parameters

• Formula: C24 H22 N4 S
• Calculated formula: C24 H22 N4 S
• 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: 20.8317 ± 0.0018 Å
• b: 9.8784 ± 0.0009 Å
• c: 20.8194 ± 0.0017 Å
• α: 90°
• β: 105.837 ± 0.004°
• γ: 90°
• Cell volume: 4121.7 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.098
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for significantly intense reflections: 2.9
• Goodness-of-fit parameter for all reflections included in the refinement: 2.48
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No