Information card for entry 7230035

Structure parameters

• Formula: C53 H80 N22 O12 S5
• Calculated formula: C53 H80 N22 O12 S5
• SMILES: CC(=O)N1C=CN(C=C1)C(=O)C.CC(=O)N1C=CN(C=C1)C(=O)C.N1(C(=O)C)C=CN(C=C1)C(=O)C.NC(=S)N.NC(=S)N.S=C(N)N.CC(=O)N1C=CN(C=C1)C(=O)C.CC(=O)N1C=CN(C=C1)C(=O)C.N1(C(=O)C)C=CN(C=C1)C(=O)C.NC(=S)N.NC(=S)N
• 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: 40.012 ± 0.008 Å
• b: 16.186 ± 0.003 Å
• c: 10.282 ± 0.002 Å
• α: 90°
• β: 93.64 ± 0.03°
• γ: 90°
• Cell volume: 6646 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No