Information card for entry 4027653

Structure parameters

• Formula: C93 H143 F12 N O11
• Calculated formula: C93 H139.7 F12 N O11
• SMILES: c1(cc2c(c(c1)Cc1c(c(cc(c1)C(C)(C)C)Cc1cc(cc(c1OCCCC(C)C)Cc1cc(cc(c1OCCCC(C)C)Cc1cc(cc(c1OCCCC(C)C)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)OCCCC(C)C)OCC(=O)[O-])C(C)(C)C.C(CCC)[NH3+].C(C(F)(F)F)O.C(C(F)(F)F)O.C(C(F)(F)F)O.C(C(F)(F)F)O
• 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: 21.68 ± 0.01 Å
• b: 19.1 ± 0.02 Å
• c: 24.02 ± 0.01 Å
• α: 90°
• β: 107.42 ± 0.02°
• γ: 90°
• Cell volume: 9490 ± 12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2342
• Weighted residual factors for all reflections included in the refinement: 0.2406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.8 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No