Information card for entry 1554542

Structure parameters

• Common name: 2S1Se
• Chemical name: 2S1Se
• Formula: C42 H54 O6 S2 Se
• Calculated formula: C42 H54 O6 S2.0001 Se0.9999
• 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: 14.2625 ± 0.0006 Å
• b: 18.0213 ± 0.0012 Å
• c: 31.3062 ± 0.0019 Å
• α: 86.466 ± 0.005°
• β: 83.674 ± 0.005°
• γ: 83.298 ± 0.005°
• Cell volume: 7933.2 ± 0.8 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.3577
• Residual factor for significantly intense reflections: 0.1279
• Weighted residual factors for significantly intense reflections: 0.2179
• Weighted residual factors for all reflections included in the refinement: 0.3316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No