Information card for entry 7152333

Structure parameters

• Formula: C79 H118 I2 O10
• Calculated formula: C79 H118 I2 O10
• SMILES: O(c1cc2c(OCCCC)cc1Cc1cc(OCCCC)c(Cc3cc(OCCCC)c(Cc4cc(OCCCC)c(Cc5cc(OCCCC)c(C2)cc5OCCCC)cc4OCCCC)cc3OCCCC)cc1OCCCC)CCCC.ICCCCI
• Title of publication: Complexation of neutral 1,4-dihalobutanes with simple pillar[5]arenes that is dominated by dispersion forces.
• Authors of publication: Shu, Xiaoyan; Fan, Jiazeng; Li, Jian; Wang, Xiaoyang; Chen, Wei; Jia, Xueshun; Li, Chunju
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 3393 - 3397
• a: 15.136 ± 0.002 Å
• b: 24.59 ± 0.004 Å
• c: 24.775 ± 0.004 Å
• α: 61.226 ± 0.002°
• β: 81.302 ± 0.002°
• γ: 74.159 ± 0.002°
• Cell volume: 7773 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2447
• Residual factor for significantly intense reflections: 0.197
• Weighted residual factors for significantly intense reflections: 0.494
• Weighted residual factors for all reflections included in the refinement: 0.5428
• Goodness-of-fit parameter for all reflections included in the refinement: 2.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No