Information card for entry 7228554

Structure parameters

• Formula: C24 H22 N4 S
• Calculated formula: C24 H22 N4 S
• SMILES: S(C(=C\c1n(nnc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)/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: 8.8456 ± 0.0007 Å
• b: 23.4528 ± 0.0018 Å
• c: 10.109 ± 0.0008 Å
• α: 90°
• β: 104.403 ± 0.002°
• γ: 90°
• Cell volume: 2031.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0448
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for significantly intense reflections: 2.95
• Goodness-of-fit parameter for all reflections included in the refinement: 2.77
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No