Information card for entry 1553460

Structure parameters

• Formula: C27 H26 Cl2 F3 N7 S
• Calculated formula: C27 H26 Cl2 F3 N7 S
• SMILES: C(Sc1c2N(C)c3nc(ccc3)N(C)c3cccc(n3)N(c3cccc(n3)N(C)c1ccc2)C)(F)(F)F.C(Cl)Cl
• Title of publication: Synthesis of trifluoromethylthiolated azacalix[1]arene[3]pyridines from the Cu(ii)-mediated direct trifluoromethylthiolation reaction of arenes via reactive arylcopper(iii) intermediates
• Authors of publication: Wang, Fei; Zhao, Liang; You, Jingsong; Wang, Mei-Xiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 880
• a: 16.558 ± 0.003 Å
• b: 17.307 ± 0.004 Å
• c: 19.571 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5608 ± 2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2241
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No