Information card for entry 1514348

Structure parameters

• Formula: C56 H78 N2 O17
• Calculated formula: C56 H78 N2 O17
• SMILES: O(c1c2Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(Cc6cc(OC)c(Cc(c1)c(OCC(=O)[O-])c2)cc6OC)cc5OC)cc4OC)cc3OC)CC(=O)[O-].CO.O.O.[NH3+]CCCCCCCC[NH3+]
• Title of publication: Proton Transfer in Host-Guest Complexation between a Difunctional Pillar[5]arene and Alkyldiamines.
• Authors of publication: Yu, Guocan; Hua, Bin; Han, Chengyou
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2486 - 2489
• a: 12.1923 ± 0.0005 Å
• b: 18.8559 ± 0.0008 Å
• c: 24.0835 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5536.7 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No