Information card for entry 4027652

Structure parameters

• Formula: C84.5 H117 Cl3 N1.25 O15
• Calculated formula: C84.6 H116.9 Cl3 N1.3 O15
• SMILES: C(#N)C.c1(cc2c(c(c1)Cc1cc(cc(Cc3cc(cc(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)c3OCC(=O)O)C(C)(C)C)c1OCC(=O)OC(C)(C)C)C(C)(C)C)OCC(=O)OC(C)(C)C)C(C)(C)C.CC#N.C(Cl)(Cl)Cl
• 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: 12.3541 ± 0.0002 Å
• b: 28.8342 ± 0.0006 Å
• c: 24.1281 ± 0.0007 Å
• α: 90°
• β: 96.993 ± 0.002°
• γ: 90°
• Cell volume: 8531 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0841
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2254
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.85 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No