Information card for entry 7152142

Structure parameters

• Formula: C42 H36 O3
• Calculated formula: C42 H36 O3
• SMILES: O(c1cc2c(Cc3c(Cc4c(C2)cc(c(OC)c4)c2ccccc2)cc(c(OC)c3)c2ccccc2)cc1c1ccccc1)C
• Title of publication: Synthesis, structure, fullerene-binding and resolution of C(3)-symmetric cavitands with rigid and deep cavities.
• Authors of publication: Yu, Jin-Tao; Huang, Zhi-Tang; Zheng, Qi-Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1359 - 1364
• a: 13.215 ± 0.003 Å
• b: 14.889 ± 0.003 Å
• c: 17.81 ± 0.004 Å
• α: 89.02 ± 0.03°
• β: 85.32 ± 0.03°
• γ: 65.87 ± 0.03°
• Cell volume: 3186.9 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.3169
• Weighted residual factors for all reflections included in the refinement: 0.33
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No