Information card for entry 7150698

Structure parameters

• Formula: C110 H116 N6 O16 S2
• Calculated formula: C110 H112 N6 O16 S2
• SMILES: c1(c2cc(cc1Cc1c(c(Cc3c(c(Cc4c(c(C2)ccc4)OCCC)ccc3)O)ccc1)OCCC)CNC(=O)Nc1ccccc1)O.c1(ccc(cc1)C)S(=O)(=O)[O-].c1(c2cc(cc1Cc1c(c(Cc3c(c(Cc4c(c(C2)ccc4)OCCC)ccc3)O)ccc1)OCCC)CNC(=O)Nc1ccccc1)O.c1(ccc(cc1)C)S(=O)(=O)[O-].[n+]1(ccc(cc1)c1cc[n+](cc1)C)C
• Title of publication: Monotopic and heteroditopic calix[4]arene receptors as hosts for pyridinium and viologen ion pairs: a solution and solid-state study
• Authors of publication: Pescatori, Luca; Arduini, Arturo; Pochini, Andrea; Secchi, Andrea; Massera, Chiara; Ugozzoli, Franco
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 18
• Pages of publication: 3698 - 3708
• a: 11.284 ± 0.005 Å
• b: 14.758 ± 0.005 Å
• c: 29.067 ± 0.005 Å
• α: 90°
• β: 91.04 ± 0.02°
• γ: 90°
• Cell volume: 4840 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1832
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No