Information card for entry 7230037

Structure parameters

• Formula: C11 H18 N4 O2 S
• Calculated formula: C11 H18 N4 O2 S
• SMILES: S=C(N)N.O=C(N1C(=CN(C(=C1)C)C(=O)C)C)C
• 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: 8.5271 ± 0.0017 Å
• b: 11.207 ± 0.002 Å
• c: 15.059 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1439.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No