Information card for entry 7230039

Structure parameters

• Formula: C11 H18 N4 O2 S
• Calculated formula: C11 H18 N4 O2 S
• Title of publication: Solid state [2 + 2] photocycloaddition for constructing dimers of N,N′-diacyl-1,4-dihydropyrazines based on thiourea-induced assembly
• Authors of publication: Fan, Qiangwen; Duan, Xiaowei; Yan, Hong
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1151
• a: 15.286 ± 0.003 Å
• b: 10.958 ± 0.002 Å
• c: 16.735 ± 0.003 Å
• α: 90°
• β: 91.88 ± 0.03°
• γ: 90°
• Cell volume: 2801.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0922
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No