Information card for entry 7108606

Structure parameters

• Formula: C30 H8 F10 N6 O6
• Calculated formula: C30 H8 F10 N6 O6
• SMILES: Fc1c(F)c(F)c(F)c(F)c1Oc1nc2Oc3cc(Oc4nc(Oc5cc(Oc(n2)n1)ccc5)nc(Oc1c(F)c(F)c(F)c(F)c1F)n4)ccc3
• Title of publication: Anion-directed assembly of a rectangular supramolecular cage in the solid state with electron-deficient phenoxylated oxacalix[2]arene[2]triazine
• Authors of publication: De-Xian Wang; Shi-Xin Fa; Yang Liu; Bao-Yong Hou; Mei-Xiang Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11458
• a: 12.587 ± 0.003 Å
• b: 18.349 ± 0.004 Å
• c: 13.403 ± 0.003 Å
• α: 90°
• β: 106.57 ± 0.03°
• γ: 90°
• Cell volume: 2967 ± 1.3 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: 0.154
• Residual factor for significantly intense reflections: 0.1296
• Weighted residual factors for significantly intense reflections: 0.2943
• Weighted residual factors for all reflections included in the refinement: 0.311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.386
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No