Information card for entry 1512295

Structure parameters

• Formula: C22 H12 F8 N8 O4
• Calculated formula: C22 H12 F8 N8 O4
• SMILES: Fc1c2Oc3nc(Oc4c(F)c(F)c(F)c(Oc5nc(Oc(c(F)c1F)c2F)nc(n5)N(C)C)c4F)nc(n3)N(C)C
• 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: 8.678 ± 0.0017 Å
• b: 16.031 ± 0.003 Å
• c: 17.808 ± 0.004 Å
• α: 75.13 ± 0.03°
• β: 80.07 ± 0.03°
• γ: 77.81 ± 0.03°
• Cell volume: 2322 ± 0.9 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: 0.1611
• Residual factor for significantly intense reflections: 0.1395
• Weighted residual factors for significantly intense reflections: 0.3594
• Weighted residual factors for all reflections included in the refinement: 0.3842
• Goodness-of-fit parameter for all reflections included in the refinement: 2.334
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No