Information card for entry 4027654

Structure parameters

• Formula: C89.5 H126.5 F6.5 N O17.25
• Calculated formula: C89.4 H120.6 F6.6 N O17.2
• SMILES: c1(cc2c(c(c1)Cc1c(c(Cc3c(c(Cc4cc(cc(Cc5cc(cc(C2)c5OCC(=O)OC(C)(C)C)C(C)(C)C)c4OCC(=O)OC(C)(C)C)C(C)(C)C)cc(c3)C(C)(C)C)OCC(=O)OC(C)(C)C)cc(c1)C(C)(C)C)OCC(=O)OC(C)(C)C)OCC(=O)[O-])C(C)(C)C.C(CCC)[NH3+].C(C(F)(F)F)O.C(CO)(F)(F)F.FC(F)(F)CO
• Title of publication: Selective Amine Recognition Driven by Host-Guest Proton Transfer and Salt Bridge Formation
• Authors of publication: Calogero Capici; Giuseppe Gattuso; Anna Notti; Melchiorre F. Parisi; Sebastiano Pappalardo; Giovanna Brancatelli; Silvano Geremia
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9668 - 9675
• a: 23.01 Å
• b: 18.23 Å
• c: 22 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9228.39 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.88561 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No