Information card for entry 7229846

Structure parameters

• Formula: C32 H25 N O4 S2 Se2
• Calculated formula: C32 H25 N O4 S2 Se2
• SMILES: [Se](C(=C(N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1)[Se]c1ccccc1)c1ccccc1
• Title of publication: Catalyst-free room-temperature decarboxylative tri- or tetrafunctionalization of alkynyl carboxylic acids with N-fluorobenzenesulfonimide (NFSI) and diselenides
• Authors of publication: Wang, Ying-chun; Liu, Li-qiu; Wang, Guang-mang; Ouyang, Hui; Li, You-ji
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 3
• Pages of publication: 604
• a: 9.3039 ± 0.0006 Å
• b: 11.2838 ± 0.0009 Å
• c: 15.363 ± 0.0008 Å
• α: 110.126 ± 0.006°
• β: 99.341 ± 0.005°
• γ: 93.707 ± 0.006°
• Cell volume: 1481.6 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No