Information card for entry 7106943

Structure parameters

• Formula: C65 H84 N4 O10
• Calculated formula: C65 H84 N4 O10
• SMILES: n1(ccnc1)CCCCn1cncc1.O(c1c2cc(OCC)c(c1)Cc1c(OCC)cc(c(OCC)c1)Cc1cc(OCC)c(cc1OCC)Cc1c(OCC)cc(c(OCC)c1)Cc1c(OCC)cc(c(OCC)c1)C2)CC
• Title of publication: Novel Neutral Guest Recognition and Interpenetrated Complex Formation from Pillar[5]arenes
• Authors of publication: Chunju Li; Songhui Chen; Jian Li; Kang Han; Min Xu; Bingjie Hu; Yihua Yu; Xueshun Jia
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11294
• a: 13.215 ± 0.002 Å
• b: 22.647 ± 0.004 Å
• c: 20.966 ± 0.004 Å
• α: 90°
• β: 100.064 ± 0.003°
• γ: 90°
• Cell volume: 6178.2 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.179
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.2895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No