Information card for entry 1512296

Structure parameters

• Formula: C20 H6 F8 N6 O6
• Calculated formula: C20 H6 F8 N6 O6
• SMILES: COc1nc2nc(n1)Oc1c(F)c(F)c(c(c1F)F)Oc1nc(Oc3c(c(c(O2)c(F)c3F)F)F)nc(n1)OC
• 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: 7.1595 ± 0.0014 Å
• b: 8.7231 ± 0.0017 Å
• c: 9.277 ± 0.0019 Å
• α: 90.88 ± 0.03°
• β: 100.91 ± 0.03°
• γ: 114.13 ± 0.03°
• Cell volume: 516.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0531
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No