Information card for entry 7152330

Structure parameters

• Formula: C59 H78 Cl2 O10
• Calculated formula: C59 H78 Cl2 O10
• SMILES: O(c1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2)CC.C(CCCCl)Cl
• 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: 42.526 ± 0.008 Å
• b: 15.758 ± 0.003 Å
• c: 16.686 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11182 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.2971
• Weighted residual factors for all reflections included in the refinement: 0.3259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No