Information card for entry 4026977

Structure parameters

• Formula: C22 H18 Cl4 N6 O6
• Calculated formula: C22 H18 Cl4 N6 O6
• Title of publication: Synthesis and Structure of Oxacalix[2]arene[2]triazines of an Expanded π-Electron-Deficient Cavity and Their Interactions with Anions
• Authors of publication: Sen Li; Shi-Xin Fa; Qi-Qiang Wang; De-Xian Wang; Mei-Xiang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1860 - 1867
• a: 9.1999 ± 0.0018 Å
• b: 16.063 ± 0.003 Å
• c: 19.924 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2944.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No