Information card for entry 1554543

Structure parameters

• Common name: 2S1Se_Ester
• Chemical name: 2S1Se_Ester
• Formula: C42 H54 O8 S2 Se
• Calculated formula: C42 H53.2 O8 S2 Se
• SMILES: O(c1c2sc3c4c5c(c6c(c24)c(sc6C(=O)OCCCC)c1OCCCC)c([se]c5c(c3OCCCC)OCCCC)C(=O)OCCCC)CCCC
• Title of publication: Trichalcogenasumanenes containing various chalcogen atoms: synthesis, structure, properties, and chemical reactivity
• Authors of publication: Wang, Shitao; Shang, Jihai; Yan, Chaoxian; Wang, Wenbo; Yuan, Chengshan; Zhang, Hao-Li; Shao, Xiangfeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 263
• a: 17.4194 ± 0.0002 Å
• b: 8.2052 ± 0.0001 Å
• c: 28.3968 ± 0.0004 Å
• α: 90°
• β: 90.166 ± 0.001°
• γ: 90°
• Cell volume: 4058.73 ± 0.09 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 5
• 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: 0.1591
• Residual factor for significantly intense reflections: 0.1451
• Weighted residual factors for significantly intense reflections: 0.4154
• Weighted residual factors for all reflections included in the refinement: 0.4404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.954
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No