Information card for entry 2211258

Structure parameters

• Chemical name: 5,17-Dibenzoyl-25,26,27,28-tetrahydroxycalix[4]arene
• Formula: C42 H32 O6
• Calculated formula: C42 H32 O6
• SMILES: O=C(c1ccccc1)c1cc2Cc3cccc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)ccc4)O)c3O)C(=O)c1ccccc1
• Title of publication: 5,17-Dibenzoyl-25,26,27,28-tetrahydroxycalix[4]arene
• Authors of publication: Yang, Yong; Li, En-Chao; Chen, Feng-Xiang; Peng, Cheng; Shi, Xian-Fa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5563 - o5564
• a: 18.615 ± 0.004 Å
• b: 15.609 ± 0.004 Å
• c: 12.22 ± 0.003 Å
• α: 90°
• β: 116.187 ± 0.004°
• γ: 90°
• Cell volume: 3186.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes