Information card for entry 7108607

Structure parameters

• Formula: C38 H40 Cl N7 O7
• Calculated formula: C38 H40 Cl N7 O7
• SMILES: [Cl-].O1c2nc(Oc3ccccc3)nc(Oc3cccc(Oc4nc(Oc5ccccc5)nc(Oc5cccc1c5)n4)c3)n2.[N+](CC)(CC)(CC)CC.O
• 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: 12.102 ± 0.002 Å
• b: 12.29 ± 0.003 Å
• c: 13.841 ± 0.003 Å
• α: 66.29 ± 0.03°
• β: 76.08 ± 0.03°
• γ: 86.19 ± 0.03°
• Cell volume: 1828.4 ± 0.8 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: 0.061
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No