Information card for entry 4026974

Structure parameters

• Formula: C44 H30 Cl2 N12 O12
• Calculated formula: C44 H30 Cl2 N12 O12
• 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: 13.809 ± 0.003 Å
• b: 17.516 ± 0.003 Å
• c: 20.801 ± 0.004 Å
• α: 90°
• β: 95.313 ± 0.004°
• γ: 90°
• Cell volume: 5009.7 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2366
• Weighted residual factors for all reflections included in the refinement: 0.2598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No