Information card for entry 1553462

Structure parameters

• Formula: C27 H23 F6 N7 S2
• Calculated formula: C27 H23 F6 N7 S2
• SMILES: S(c1c2N(c3cccc(N(c4nc(N(c5nc(N(c(n2)cc1)C)ccc5)C)c(SC(F)(F)F)cc4)C)c3)C)C(F)(F)F
• 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: 14.717 ± 0.003 Å
• b: 15.564 ± 0.003 Å
• c: 12.282 ± 0.003 Å
• α: 90°
• β: 103.48 ± 0.03°
• γ: 90°
• Cell volume: 2735.8 ± 1.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No