Information card for entry 4029514

Structure parameters

• Formula: C120 H138 N14 O24
• Calculated formula: C120 H138 N14 O24
• Title of publication: Synthesis, Structure, and Binding Properties of Lipophilic Cavitands Based on a Calix[4]pyrrole-Resorcinarene Hybrid Scaffold.
• Authors of publication: Galán, Albano; Escudero-Adán, Eduardo C; Frontera, Antonio; Ballester, Pablo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5545 - 5557
• a: 22.564 ± 0.002 Å
• b: 21.265 ± 0.002 Å
• c: 23.331 ± 0.002 Å
• α: 90°
• β: 90.599 ± 0.003°
• γ: 90°
• Cell volume: 11194.1 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.2662
• Weighted residual factors for all reflections included in the refinement: 0.3107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No