Information card for entry 1554545

Structure parameters

• Common name: 2Se1S
• Chemical name: 2Se1S
• Formula: C42 H54 O6 S Se2
• Calculated formula: C42 H54 O6 S0.9999 Se2.0001
• 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: 14.2879 ± 0.0004 Å
• b: 18.0394 ± 0.0007 Å
• c: 31.4094 ± 0.0008 Å
• α: 86.414 ± 0.002°
• β: 83.365 ± 0.002°
• γ: 83.373 ± 0.002°
• Cell volume: 7977.7 ± 0.4 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No