Information card for entry 1553461

Structure parameters

• Formula: C27 H23 F6 N7 S2
• Calculated formula: C27 H23 F6 N7 S2
• SMILES: S(c1ccc2nc1N(C)c1nc(N(C)c3nc(N(C)c4cccc(N2C)c4)ccc3SC(F)(F)F)ccc1)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: 9.817 ± 0.002 Å
• b: 11.968 ± 0.002 Å
• c: 13.149 ± 0.003 Å
• α: 102.73 ± 0.03°
• β: 99.17 ± 0.03°
• γ: 104.43 ± 0.03°
• Cell volume: 1421.3 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0544
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No