Information card for entry 7107459

Structure parameters

• Formula: C61 H76.5 N2 O10
• Calculated formula: C61 H76.5 N2 O10
• SMILES: O(c1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)C2)CC.N#CCCCCC#N
• Title of publication: Highly effective binding of neutral dinitriles by simple pillar[5]arenes
• Authors of publication: Xiaoyan Shu; Songhui Chen; Jian Li; Zhenxia Chen; Linhong Weng; Xueshun Jia; Chunju Li
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2967
• a: 13.3784 ± 0.0019 Å
• b: 20.944 ± 0.003 Å
• c: 21.091 ± 0.003 Å
• α: 102.21 ± 0.002°
• β: 90.345 ± 0.002°
• γ: 92.153 ± 0.003°
• Cell volume: 5771.3 ± 1.4 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: 0.2483
• Residual factor for significantly intense reflections: 0.1671
• Weighted residual factors for significantly intense reflections: 0.4015
• Weighted residual factors for all reflections included in the refinement: 0.4505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No