Information card for entry 7157356

Structure parameters

• Formula: C21 H16 N2 Se
• Calculated formula: C21 H16 N2 Se
• Title of publication: Iron(iii) chloride-promoted cyclization of α,β-alkynic tosylhydrazones with diselenides: synthesis of 4-(arylselanyl)-1H-pyrazoles.
• Authors of publication: Yao, Hai-Feng; Li, Fang-Hui; Li, Jian; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 1987 - 1993
• a: 10.244 ± 0.002 Å
• b: 9.6663 ± 0.0019 Å
• c: 16.765 ± 0.003 Å
• α: 90°
• β: 92.91 ± 0.03°
• γ: 90°
• Cell volume: 1658 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No