Information card for entry 4120648

Structure parameters

• Formula: C44 H45 Cl F10 N6
• Calculated formula: C44 H45 Cl F10 N6
• SMILES: [Cl-].[nH]1c2C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c1cc2)(C)C)cc5)(C)c1c(c(c(c(c1F)F)F)F)F)cc4)(C)C)cc3)(C)c1c(c(c(c(c1F)F)F)F)F.[N+](C)(C)(C)C.N#CC
• 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: 19.9123 ± 0.0012 Å
• b: 11.0521 ± 0.0007 Å
• c: 19.7629 ± 0.0012 Å
• α: 90°
• β: 103.857 ± 0.001°
• γ: 90°
• Cell volume: 4222.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1068
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No