Information card for entry 4120664

Structure parameters

• Formula: C44 H45 F10 I N6
• Calculated formula: C44 H45 F10 I N6
• SMILES: [I-].[N+](C)(C)(C)C.[nH]1c2ccc1C(c1[nH]c(C(c3[nH]c(C(c4[nH]c(C2(C)C)cc4)(c2c(F)c(F)c(F)c(F)c2F)C)cc3)(C)C)cc1)(c1c(F)c(F)c(F)c(F)c1F)C.C(#N)C
• Title of publication: Thermodynamic Characterization of Halide-π Interactions in Solution Using "Two-Wall" Aryl Extended Calix[4]pyrroles as Model System.
• Authors of publication: Adriaenssens, Louis; Gil-Ramírez, Guzmán; Frontera, Antonio; Quiñonero, David; Escudero-Adán, Eduardo C; Ballester, Pablo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 3208
• a: 19.646 ± 0.002 Å
• b: 11.2296 ± 0.0014 Å
• c: 19.645 ± 0.002 Å
• α: 90°
• β: 99.022 ± 0.003°
• γ: 90°
• Cell volume: 4280.4 ± 0.8 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: 0.0455
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No