Information card for entry 7125194

Structure parameters

• Formula: C44 H32 N12
• Calculated formula: C44 H32 N12
• Title of publication: Copper-catalyzed cascade cyclization of 1,5-enynes via consecutive trifluoromethylazidation/diazidation and click reaction: self-assembly of triazole fused isoindolines.
• Authors of publication: Yu, Liu-Zhu; Wei, Yin; Shi, Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 89
• Pages of publication: 13163 - 13166
• a: 8.1858 ± 0.001 Å
• b: 10.1508 ± 0.0013 Å
• c: 22.15 ± 0.003 Å
• α: 89.88 ± 0.003°
• β: 83.44 ± 0.003°
• γ: 78.898 ± 0.003°
• Cell volume: 1793.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No