Information card for entry 7229845

Structure parameters

• Formula: C32 H25 N O4 S2 Se3
• Calculated formula: C32 H25 N O4 S2 Se3
• SMILES: [Se](C(=C([Se]c1ccccc1)[Se]c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)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: 17.114 ± 0.004 Å
• b: 11.241 ± 0.003 Å
• c: 18.622 ± 0.004 Å
• α: 90°
• β: 116.978 ± 0.004°
• γ: 90°
• Cell volume: 3192.6 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No