Information card for entry 4120650

Structure parameters

• Formula: C42 H42 N10 O8
• Calculated formula: C42 H42 N10 O8
• SMILES: c12C(c3[nH]c([C@@](c4ccc([nH]4)C(c4ccc([nH]4)[C@](c(cc1)[nH]2)(c1cc(cc(N(=O)=O)c1)N(=O)=O)C)(C)C)(c1cc(cc(N(=O)=O)c1)N(=O)=O)C)cc3)(C)C.C(#N)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: 12.455 ± 0.0003 Å
• b: 12.1362 ± 0.0003 Å
• c: 13.8791 ± 0.0004 Å
• α: 90°
• β: 104.608 ± 0.001°
• γ: 90°
• Cell volume: 2030.1 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No