Information card for entry 1512297

Structure parameters

• Formula: C22 H10 Cl4 F8 N6 O6
• Calculated formula: C22 H10 Cl4 F8 N6 O6
• SMILES: COc1nc2nc(n1)Oc1c(F)c(Oc3nc(Oc4c(c(O2)c(F)c(c4F)F)F)nc(n3)OC)c(c(c1F)F)F.ClCCl.ClCCl
• Title of publication: Synthesis of Electron-Deficient Oxacalix[2]arene[2]triazines and Their Isomeric Analogs from a One-Pot Reaction of Perfluorinated Dihydroxybenzenes with Dichlorotriazines.
• Authors of publication: Yang, Chi; Chen, Yin; Wang, De-Xian; Zhao, Liang; Wang, Mei-Xiang
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4414 - 4417
• a: 23.108 ± 0.002 Å
• b: 10.29 ± 0.0007 Å
• c: 15.5912 ± 0.0014 Å
• α: 90°
• β: 131.567 ± 0.003°
• γ: 90°
• Cell volume: 2773.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No