Information card for entry 4120665

Structure parameters

• Formula: C40 H41 Br2 N5
• Calculated formula: C40 H41 Br2 N5
• SMILES: Brc1ccc(C2(c3[nH]c(C(C)(C)c4[nH]c(C(c5ccc(Br)cc5)(C)c5[nH]c(cc5)C(c5[nH]c2cc5)(C)C)cc4)cc3)C)cc1.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: 12.2705 ± 0.0005 Å
• b: 10.5841 ± 0.0006 Å
• c: 27.6226 ± 0.0006 Å
• α: 90°
• β: 93.39°
• γ: 90°
• Cell volume: 3581.1 ± 0.3 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: 0.113
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No