Information card for entry 1514349

Structure parameters

• Formula: C54 H72 N2 O16
• Calculated formula: C54 H72 N2 O16
• SMILES: COc1cc2Cc3cc(OC)c(cc3OC)Cc3cc(OC)c(cc3OC)Cc3c(cc(Cc4c(cc(Cc1cc2OC)c(OCC(=O)[O-])c4)OCC(=O)[O-])c(OC)c3)OC.[NH3+]CCCCC[NH3+].OC.OC
• 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: 20.3564 ± 0.0017 Å
• b: 12.7264 ± 0.0008 Å
• c: 20.9919 ± 0.0013 Å
• α: 90°
• β: 108.03 ± 0.008°
• γ: 90°
• Cell volume: 5171.2 ± 0.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.2141
• Residual factor for significantly intense reflections: 0.1334
• Weighted residual factors for significantly intense reflections: 0.3574
• Weighted residual factors for all reflections included in the refinement: 0.4278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No