Information card for entry 4120661

Structure parameters

• Formula: C46 H59 Cl N6 O2
• Calculated formula: C46 H59 Cl N6 O2
• SMILES: [N+](C)(C)(C)C.[Cl-].[nH]1c2C(c3[nH]c(C(c4[nH]c(cc4)C(c4[nH]c(C(c1cc2)(C)c1ccc(OC)cc1)cc4)(C)C)(c1ccc(OC)cc1)C)cc3)(C)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: 14.492 ± 0.002 Å
• b: 15.192 ± 0.002 Å
• c: 20.462 ± 0.003 Å
• α: 84.139 ± 0.003°
• β: 71.702 ± 0.002°
• γ: 85.832 ± 0.003°
• Cell volume: 4250.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1813
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No