Information card for entry 7125039

Structure parameters

• Formula: C92 H108 Br2 N10 O15 S2
• Calculated formula: C92 H108 Br2 N10 O15 S2
• Title of publication: A bio-inspired enantioselective small-molecule artificial receptor for β adrenergic agonists and antagonists and its application for enantioselective extraction.
• Authors of publication: Fuentes de Arriba, Ángel L; Simón, Luis; Rubio, Omayra H.; Monleón, Laura M; Alcázar, Victoria; Sanz, Francisca; Raposo, César A; Morán, Joaquín R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 85
• Pages of publication: 12582 - 12585
• a: 8.3467 ± 0.0002 Å
• b: 25.1787 ± 0.001 Å
• c: 22.297 ± 0.0008 Å
• α: 90°
• β: 92.223 ± 0.003°
• γ: 90°
• Cell volume: 4682.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No