Information card for entry 7152331

Structure parameters

• Formula: C119 H198 Cl2 O10
• Calculated formula: C119 H198 Cl2 O10
• SMILES: O(c1c2cc(OCCCCCCCC)c(c1)Cc1cc(OCCCCCCCC)c(Cc3cc(OCCCCCCCC)c(Cc4cc(OCCCCCCCC)c(Cc5cc(OCCCCCCCC)c(C2)cc5OCCCCCCCC)cc4OCCCCCCCC)cc3OCCCCCCCC)cc1OCCCCCCCC)CCCCCCCC.C(CCCl)CCl
• 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: 21.897 ± 0.004 Å
• b: 21.54 ± 0.004 Å
• c: 25.2 ± 0.005 Å
• α: 90°
• β: 98.28 ± 0.004°
• γ: 90°
• Cell volume: 11762 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2188
• Residual factor for significantly intense reflections: 0.1394
• Weighted residual factors for significantly intense reflections: 0.3347
• Weighted residual factors for all reflections included in the refinement: 0.3894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.508
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No