Information card for entry 7152332

Structure parameters

• Formula: C79 H118 F2 O10
• Calculated formula: C79 H118 F2 O10
• SMILES: O(c1c2cc(OCCCC)c(c1)Cc1cc(OCCCC)c(cc1OCCCC)Cc1cc(OCCCC)c(cc1OCCCC)Cc1cc(OCCCC)c(cc1OCCCC)Cc1cc(OCCCC)c(cc1OCCCC)C2)CCCC.C(CCCF)F
• 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: 12.2219 ± 0.0011 Å
• b: 14.486 ± 0.0013 Å
• c: 21.9366 ± 0.0019 Å
• α: 89.672 ± 0.002°
• β: 89.514 ± 0.002°
• γ: 76.132 ± 0.001°
• Cell volume: 3770.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1521
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2284
• Weighted residual factors for all reflections included in the refinement: 0.2913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No