Information card for entry 4031830

Structure parameters

• Chemical name: 4,7-bis(5-methylthiophen-2-yl)-5,6-diycanobenzo[c][1,2,5]thiadiazole
• Formula: C18 H10 N4 S3
• Calculated formula: C18 H10 N4 S3
• Title of publication: C-H-Activated Direct Arylation of Strong Benzothiadiazole and Quinoxaline-Based Electron Acceptors.
• Authors of publication: Zhang, Junxiang; Parker, Timothy C.; Chen, Wayne; Williams, LaRita; Khrustalev, Victor N.; Jucov, Evgheni V.; Barlow, Stephen; Timofeeva, Tatiana V.; Marder, Seth R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 360 - 370
• a: 20.099 ± 0.006 Å
• b: 11.717 ± 0.004 Å
• c: 7.027 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1654.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No