Information card for entry 4034326

Structure parameters

• Formula: C26 H18 N4 S
• Calculated formula: C26 H18 N4 S
• SMILES: c1(ccccc1c1cn2c(cccc2)n1)Sc1ccccc1c1cn2c(cccc2)n1
• Title of publication: Copper-Catalyzed Double Thiolation To Access Sulfur-Bridged Imidazopyridines with Isothiocyanate.
• Authors of publication: Tian, Lu-Lu; Lu, Shuai; Zhang, Zhe-Hua; Huang, En-Ling; Yan, Hua-Ting; Zhu, Xinju; Hao, Xin-Qi; Song, Mao-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5213 - 5221
• a: 12.6916 ± 0.0008 Å
• b: 14.151 ± 0.0008 Å
• c: 11.559 ± 0.0003 Å
• α: 90°
• β: 97.054 ± 0.004°
• γ: 90°
• Cell volume: 2060.27 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No