Information card for entry 4033011

Structure parameters

• Formula: C17 H17 Br N2 S
• Calculated formula: C17 H17 Br N2 S
• SMILES: Brc1c(cc(c2nsnc12)c1ccc(cc1)C(C)(C)C)C
• Title of publication: Fine-Tuning of Photophysical and Electroluminescence Properties of Benzothiadiazole-Based Emitters by Methyl Substitution.
• Authors of publication: Pathak, Ambika; Justin Thomas, K. R.; Singh, Meenu; Jou, Jwo-Huei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11512 - 11523
• a: 18.6401 ± 0.0012 Å
• b: 14.9843 ± 0.001 Å
• c: 12.6094 ± 0.0009 Å
• α: 90°
• β: 112.356 ± 0.003°
• γ: 90°
• Cell volume: 3257.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1207
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No