Information card for entry 7222456

Structure parameters

• Formula: C8 H8 N2 O S2
• Calculated formula: C8 H8 N2 O S2
• SMILES: s1c(C(=O)C)c(N)c(c1SC)C#N
• Title of publication: Highly mild approach towards synthesis of tetrasubstituted thiophenes by an organic salt afforded by cyclic thioureas and ketene dithioacetals
• Authors of publication: Alizadeh, Abdolali; Vahabi, Amir Hossein; Bazgir, Ayoob; Khavasi, Hamid Reza; Zhu, Zhe; Ng, Seik Weng
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 103
• Pages of publication: 85028
• a: 15.851 ± 0.0016 Å
• b: 10.6692 ± 0.0005 Å
• c: 13.4352 ± 0.0012 Å
• α: 90°
• β: 124.182 ± 0.009°
• γ: 90°
• Cell volume: 1879.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No