Information card for entry 4031829

Structure parameters

• Chemical name: 4,7-bis(5-(trimethylsilyl)thiophen-2-yl)-5,6-diycanobenzo[c][1,2,5]thiadiazole
• Formula: C22 H22 N4 S3 Si2
• Calculated formula: C22 H22 N4 S3 Si2
• SMILES: s1nc2c(c(c(c(c2n1)c1sc([Si](C)(C)C)cc1)C#N)C#N)c1sc([Si](C)(C)C)cc1
• 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: 7.123 ± 0.002 Å
• b: 10.302 ± 0.003 Å
• c: 17.193 ± 0.005 Å
• α: 88.54 ± 0.004°
• β: 79.136 ± 0.003°
• γ: 76.363 ± 0.004°
• Cell volume: 1203.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No